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113513-36-3 | Ethanethiol, 2-[(3-amino-1H-1,2,4-triazol-5-yl)thio]-
CAS No: 113513-36-3 Catalog No: AG0008U4 MDL No:
Product Description
Catalog Number:
AG0008U4
Chemical Name:
Ethanethiol, 2-[(3-amino-1H-1,2,4-triazol-5-yl)thio]-
CAS Number:
113513-36-3
Molecular Formula:
C4H8N4S2
Molecular Weight:
176.2631
IUPAC Name:
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethanethiol
InChI:
InChI=1S/C4H8N4S2/c5-3-6-4(8-7-3)10-2-1-9/h9H,1-2H2,(H3,5,6,7,8)
InChI Key:
ULHZXVBEBNSKBI-UHFFFAOYSA-N
SMILES:
Nc1nc([nH]n1)SCCS
Properties
Complexity:
101
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
176.019g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
176.256g/mol
Monoisotopic Mass:
176.019g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
93.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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