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

C20H18N6S2 — CID 24623017

IUPAC3-methyl-1-phenyl-5-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-4-carbonitrile
SMILESCc1nn(-c2ccccc2)c(CSc2nncn2CCc2cccs2)c1C#N
InChIInChI=1S/C20H18N6S2/c1-15-18(12-21)19(26(24-15)16-6-3-2-4-7-16)13-28-20-23-22-14-25(20)10-9-17-8-5-11-27-17/h2-8,11,14H,9-10,13H2,1H3
InChIKeyXWGRCHMRNXFNRS-UHFFFAOYSA-N
MW406.54 g/mol
LogP4.24
Rot. Bonds7

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

3-methyl-1-phenyl-5-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-4-carbonitrile (PubChem CID 24623017) has the molecular formula C20H18N6S2 and a molecular weight of 406.54 g/mol. Its IUPAC name is 3-methyl-1-phenyl-5-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-phenyl-5-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-4-carbonitrile
PubChem CID24623017
Molecular FormulaC20H18N6S2
Molecular Weight406.54 g/mol
Exact Mass406.10
IUPAC Name3-methyl-1-phenyl-5-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-4-carbonitrile
SMILESCc1nn(-c2ccccc2)c(CSc2nncn2CCc2cccs2)c1C#N
InChIInChI=1S/C20H18N6S2/c1-15-18(12-21)19(26(24-15)16-6-3-2-4-7-16)13-28-20-23-22-14-25(20)10-9-17-8-5-11-27-17/h2-8,11,14H,9-10,13H2,1H3
InChIKeyXWGRCHMRNXFNRS-UHFFFAOYSA-N
XLogP4.24
TPSA72.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.54
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-methyl-1-phenyl-5-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-4-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

3-methyl-1-phenyl-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carbonitrile
CID 51110304
5-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
CID 17468155
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24579519
3-methyl-1-phenyl-5-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]pyrazole-4-carbonitrile
CID 24619016
5-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
CID 31073729
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
CID 134010914
2-thiophen-2-yl-4-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 51294564
2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51294578
N-(2-bromophenyl)-2-[[2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
CID 24579555
1-(3-methyl-1-benzothiophen-2-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24579581
3-methyl-1-phenyl-5-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carbonitrile
CID 78812611
3-methyl-5-(2-methylpropylsulfanylmethyl)-1-phenylpyrazole-4-carbonitrile
CID 55398727

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenyl-5-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-4-carbonitrile?
The IUPAC name of 3-methyl-1-phenyl-5-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-4-carbonitrile (CID 24623017) is 3-methyl-1-phenyl-5-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-1-phenyl-5-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-4-carbonitrile?
The canonical SMILES for 3-methyl-1-phenyl-5-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-4-carbonitrile is Cc1nn(-c2ccccc2)c(CSc2nncn2CCc2cccs2)c1C#N.
What is the InChIKey of 3-methyl-1-phenyl-5-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-4-carbonitrile?
The InChIKey is XWGRCHMRNXFNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6S2/c1-15-18(12-21)19(26(24-15)16-6-3-2-4-7-16)13-28-20-23-22-14-25(20)10-9-17-8-5-11-27-17/h2-8,11,14H,9-10,13H2,1H3.
What are the key properties of 3-methyl-1-phenyl-5-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-4-carbonitrile?
3-methyl-1-phenyl-5-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-4-carbonitrile has a molecular weight of 406.54 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenyl-5-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 24623017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).