2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile

C7H10N4S — CID 60626148

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
SMILESCc1nnc(SC(C)C#N)n1C
InChIInChI=1S/C7H10N4S/c1-5(4-8)12-7-10-9-6(2)11(7)3/h5H,1-3H3
InChIKeySTRZPPZLIZRPEN-UHFFFAOYSA-N
MW182.25 g/mol
LogP1.13
Rot. Bonds2

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (PubChem CID 60626148) has the molecular formula C7H10N4S and a molecular weight of 182.25 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
PubChem CID60626148
Molecular FormulaC7H10N4S
Molecular Weight182.25 g/mol
Exact Mass182.06
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
SMILESCc1nnc(SC(C)C#N)n1C
InChIInChI=1S/C7H10N4S/c1-5(4-8)12-7-10-9-6(2)11(7)3/h5H,1-3H3
InChIKeySTRZPPZLIZRPEN-UHFFFAOYSA-N
XLogP1.13
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (CID 60626148) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile is Cc1nnc(SC(C)C#N)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
The InChIKey is STRZPPZLIZRPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4S/c1-5(4-8)12-7-10-9-6(2)11(7)3/h5H,1-3H3.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile has a molecular weight of 182.25 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile is sourced from PubChem (CID 60626148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).