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

C20H16N6S — CID 51110304

IUPAC3-methyl-1-phenyl-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carbonitrile
SMILESCc1nn(-c2ccccc2)c(CSc2nncn2-c2ccccc2)c1C#N
InChIInChI=1S/C20H16N6S/c1-15-18(12-21)19(26(24-15)17-10-6-3-7-11-17)13-27-20-23-22-14-25(20)16-8-4-2-5-9-16/h2-11,14H,13H2,1H3
InChIKeyPEIJQVGVHLUTKR-UHFFFAOYSA-N
MW372.46 g/mol
LogP3.93
Rot. Bonds5

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

3-methyl-1-phenyl-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carbonitrile (PubChem CID 51110304) has the molecular formula C20H16N6S and a molecular weight of 372.46 g/mol. Its IUPAC name is 3-methyl-1-phenyl-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-phenyl-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carbonitrile
PubChem CID51110304
Molecular FormulaC20H16N6S
Molecular Weight372.46 g/mol
Exact Mass372.12
IUPAC Name3-methyl-1-phenyl-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carbonitrile
SMILESCc1nn(-c2ccccc2)c(CSc2nncn2-c2ccccc2)c1C#N
InChIInChI=1S/C20H16N6S/c1-15-18(12-21)19(26(24-15)17-10-6-3-7-11-17)13-27-20-23-22-14-25(20)16-8-4-2-5-9-16/h2-11,14H,13H2,1H3
InChIKeyPEIJQVGVHLUTKR-UHFFFAOYSA-N
XLogP3.93
TPSA72.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenyl-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carbonitrile?
The IUPAC name of 3-methyl-1-phenyl-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carbonitrile (CID 51110304) is 3-methyl-1-phenyl-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-1-phenyl-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carbonitrile?
The canonical SMILES for 3-methyl-1-phenyl-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carbonitrile is Cc1nn(-c2ccccc2)c(CSc2nncn2-c2ccccc2)c1C#N.
What is the InChIKey of 3-methyl-1-phenyl-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carbonitrile?
The InChIKey is PEIJQVGVHLUTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6S/c1-15-18(12-21)19(26(24-15)17-10-6-3-7-11-17)13-27-20-23-22-14-25(20)16-8-4-2-5-9-16/h2-11,14H,13H2,1H3.
What are the key properties of 3-methyl-1-phenyl-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carbonitrile?
3-methyl-1-phenyl-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carbonitrile has a molecular weight of 372.46 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenyl-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 51110304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).