5-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile

C17H16N6S — CID 17468155

IUPAC5-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
SMILESCc1nn(-c2ccccc2)c(CSc2nncn2C2CC2)c1C#N
InChIInChI=1S/C17H16N6S/c1-12-15(9-18)16(23(21-12)14-5-3-2-4-6-14)10-24-17-20-19-11-22(17)13-7-8-13/h2-6,11,13H,7-8,10H2,1H3
InChIKeyASDGHCSSAIIASB-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.27
Rot. Bonds5

About 5-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile

5-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile (PubChem CID 17468155) has the molecular formula C17H16N6S and a molecular weight of 336.42 g/mol. Its IUPAC name is 5-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
PubChem CID17468155
Molecular FormulaC17H16N6S
Molecular Weight336.42 g/mol
Exact Mass336.12
IUPAC Name5-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
SMILESCc1nn(-c2ccccc2)c(CSc2nncn2C2CC2)c1C#N
InChIInChI=1S/C17H16N6S/c1-12-15(9-18)16(23(21-12)14-5-3-2-4-6-14)10-24-17-20-19-11-22(17)13-7-8-13/h2-6,11,13H,7-8,10H2,1H3
InChIKeyASDGHCSSAIIASB-UHFFFAOYSA-N
XLogP3.27
TPSA72.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile (CID 17468155) is 5-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile is Cc1nn(-c2ccccc2)c(CSc2nncn2C2CC2)c1C#N.
What is the InChIKey of 5-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
The InChIKey is ASDGHCSSAIIASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6S/c1-12-15(9-18)16(23(21-12)14-5-3-2-4-6-14)10-24-17-20-19-11-22(17)13-7-8-13/h2-6,11,13H,7-8,10H2,1H3.
What are the key properties of 5-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
5-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile has a molecular weight of 336.42 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 17468155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).