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

C6H9N5S — CID 2805577

IUPAC3-(3-amino-5-methylsulfanyl-1,2,4-triazol-1-yl)propanenitrile
SMILESCSc1nc(N)nn1CCC#N
InChIInChI=1S/C6H9N5S/c1-12-6-9-5(8)10-11(6)4-2-3-7/h2,4H2,1H3,(H2,8,10)
InChIKeyIQRKZBMSJYWWIO-UHFFFAOYSA-N
MW183.24 g/mol
LogP0.50
Rot. Bonds3

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

3-(3-amino-5-methylsulfanyl-1,2,4-triazol-1-yl)propanenitrile (PubChem CID 2805577) has the molecular formula C6H9N5S and a molecular weight of 183.24 g/mol. Its IUPAC name is 3-(3-amino-5-methylsulfanyl-1,2,4-triazol-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(3-amino-5-methylsulfanyl-1,2,4-triazol-1-yl)propanenitrile
PubChem CID2805577
Molecular FormulaC6H9N5S
Molecular Weight183.24 g/mol
Exact Mass183.06
IUPAC Name3-(3-amino-5-methylsulfanyl-1,2,4-triazol-1-yl)propanenitrile
SMILESCSc1nc(N)nn1CCC#N
InChIInChI=1S/C6H9N5S/c1-12-6-9-5(8)10-11(6)4-2-3-7/h2,4H2,1H3,(H2,8,10)
InChIKeyIQRKZBMSJYWWIO-UHFFFAOYSA-N
XLogP0.50
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.24
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-5-methylsulfanyl-1,2,4-triazol-1-yl)propanenitrile?
The IUPAC name of 3-(3-amino-5-methylsulfanyl-1,2,4-triazol-1-yl)propanenitrile (CID 2805577) is 3-(3-amino-5-methylsulfanyl-1,2,4-triazol-1-yl)propanenitrile.
What is the SMILES notation for 3-(3-amino-5-methylsulfanyl-1,2,4-triazol-1-yl)propanenitrile?
The canonical SMILES for 3-(3-amino-5-methylsulfanyl-1,2,4-triazol-1-yl)propanenitrile is CSc1nc(N)nn1CCC#N.
What is the InChIKey of 3-(3-amino-5-methylsulfanyl-1,2,4-triazol-1-yl)propanenitrile?
The InChIKey is IQRKZBMSJYWWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N5S/c1-12-6-9-5(8)10-11(6)4-2-3-7/h2,4H2,1H3,(H2,8,10).
What are the key properties of 3-(3-amino-5-methylsulfanyl-1,2,4-triazol-1-yl)propanenitrile?
3-(3-amino-5-methylsulfanyl-1,2,4-triazol-1-yl)propanenitrile has a molecular weight of 183.24 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-5-methylsulfanyl-1,2,4-triazol-1-yl)propanenitrile is sourced from PubChem (CID 2805577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).