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100097-68-5 | 1H-1,2,3-Triazole-4-carbothioamide, 5-mercapto-
CAS No: 100097-68-5 Catalog No: AG0000WK MDL No:
Product Description
Catalog Number:
AG0000WK
Chemical Name:
1H-1,2,3-Triazole-4-carbothioamide, 5-mercapto-
CAS Number:
100097-68-5
Molecular Formula:
C3H4N4S2
Molecular Weight:
160.2207
IUPAC Name:
5-sulfanylidene-1,2-dihydrotriazole-4-carbothioamide
InChI:
InChI=1S/C3H4N4S2/c4-2(8)1-3(9)6-7-5-1/h(H2,4,8)(H2,5,6,7,9)
InChI Key:
QPVOSQJHTYDABS-UHFFFAOYSA-N
SMILES:
NC(=S)c1nn[nH]c1S
Properties
Complexity:
196
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
159.988g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
160.213g/mol
Monoisotopic Mass:
159.988g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
127A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3
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