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45534-08-5 | 3-Amino-5-(methylthio)-1,2,4-triazole
CAS No: 45534-08-5 Catalog No: AG003IWP MDL No:MFCD00005232
Product Description
Catalog Number:
AG003IWP
Chemical Name:
3-Amino-5-(methylthio)-1,2,4-triazole
CAS Number:
45534-08-5
Molecular Formula:
C3H6N4S
Molecular Weight:
130.1715
MDL Number:
MFCD00005232
IUPAC Name:
3-methylsulfanyl-1H-1,2,4-triazol-5-amine
InChI:
InChI=1S/C3H6N4S/c1-8-3-5-2(4)6-7-3/h1H3,(H3,4,5,6,7)
InChI Key:
XGWWZKBCQLBJNH-UHFFFAOYSA-N
SMILES:
CSc1nc(n[nH]1)N
EC Number:
256-242-4
UNII:
J7QNO3QQR1
NSC Number:
178858
Properties
Complexity:
77.7
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
130.031g/mol
Formal Charge:
0
Heavy Atom Count:
8
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
130.169g/mol
Monoisotopic Mass:
130.031g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
92.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
Literature
| Title | Journal |
|---|---|
| Ethyl 7-chloro-methyl-5-(2-chloro-phen-yl)-7-hydr-oxy-2-methyl-sulfanyl-4,5,6,7-tetra-hydro-1,2,4-triazolo[1,5-a]pyrimidine-6-carboxyl-ate. | Acta crystallographica. Section E, Structure reports online 20091101 |
| Ethyl 5-chloro-methyl-2-methyl-sulfanyl-7-phenyl-4,7-dihydro-1,2,4-triazolo[1,5-a]pyrimidine-6-carboxyl-ate. | Acta crystallographica. Section E, Structure reports online 20080101 |
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