2-(5-amino-3-methylsulfanyl-1,2,4-triazol-1-yl)acetonitrile

C5H7N5S — CID 13451808

IUPAC2-(5-amino-3-methylsulfanyl-1,2,4-triazol-1-yl)acetonitrile
SMILESCSc1nc(N)n(CC#N)n1
InChIInChI=1S/C5H7N5S/c1-11-5-8-4(7)10(9-5)3-2-6/h3H2,1H3,(H2,7,8,9)
InChIKeyARCWZPLIGROBPE-UHFFFAOYSA-N
MW169.21 g/mol
LogP0.11
Rot. Bonds2

About 2-(5-amino-3-methylsulfanyl-1,2,4-triazol-1-yl)acetonitrile

2-(5-amino-3-methylsulfanyl-1,2,4-triazol-1-yl)acetonitrile (PubChem CID 13451808) has the molecular formula C5H7N5S and a molecular weight of 169.21 g/mol. Its IUPAC name is 2-(5-amino-3-methylsulfanyl-1,2,4-triazol-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-amino-3-methylsulfanyl-1,2,4-triazol-1-yl)acetonitrile
PubChem CID13451808
Molecular FormulaC5H7N5S
Molecular Weight169.21 g/mol
Exact Mass169.04
IUPAC Name2-(5-amino-3-methylsulfanyl-1,2,4-triazol-1-yl)acetonitrile
SMILESCSc1nc(N)n(CC#N)n1
InChIInChI=1S/C5H7N5S/c1-11-5-8-4(7)10(9-5)3-2-6/h3H2,1H3,(H2,7,8,9)
InChIKeyARCWZPLIGROBPE-UHFFFAOYSA-N
XLogP0.11
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.21
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-3-methylsulfanyl-1,2,4-triazol-1-yl)acetonitrile?
The IUPAC name of 2-(5-amino-3-methylsulfanyl-1,2,4-triazol-1-yl)acetonitrile (CID 13451808) is 2-(5-amino-3-methylsulfanyl-1,2,4-triazol-1-yl)acetonitrile.
What is the SMILES notation for 2-(5-amino-3-methylsulfanyl-1,2,4-triazol-1-yl)acetonitrile?
The canonical SMILES for 2-(5-amino-3-methylsulfanyl-1,2,4-triazol-1-yl)acetonitrile is CSc1nc(N)n(CC#N)n1.
What is the InChIKey of 2-(5-amino-3-methylsulfanyl-1,2,4-triazol-1-yl)acetonitrile?
The InChIKey is ARCWZPLIGROBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N5S/c1-11-5-8-4(7)10(9-5)3-2-6/h3H2,1H3,(H2,7,8,9).
What are the key properties of 2-(5-amino-3-methylsulfanyl-1,2,4-triazol-1-yl)acetonitrile?
2-(5-amino-3-methylsulfanyl-1,2,4-triazol-1-yl)acetonitrile has a molecular weight of 169.21 g/mol, XLogP of 0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-3-methylsulfanyl-1,2,4-triazol-1-yl)acetonitrile is sourced from PubChem (CID 13451808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).