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

C21H19N7S — CID 31073729

IUPAC5-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
SMILESCCn1c(SCc2c(C#N)c(C)nn2-c2ccccc2)nnc1-c1ccncc1
InChIInChI=1S/C21H19N7S/c1-3-27-20(16-9-11-23-12-10-16)24-25-21(27)29-14-19-18(13-22)15(2)26-28(19)17-7-5-4-6-8-17/h4-12H,3,14H2,1-2H3
InChIKeyRKCKGUWBEOSZQU-UHFFFAOYSA-N
MW401.50 g/mol
LogP4.02
Rot. Bonds6

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

5-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile (PubChem CID 31073729) has the molecular formula C21H19N7S and a molecular weight of 401.50 g/mol. Its IUPAC name is 5-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
PubChem CID31073729
Molecular FormulaC21H19N7S
Molecular Weight401.50 g/mol
Exact Mass401.14
IUPAC Name5-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
SMILESCCn1c(SCc2c(C#N)c(C)nn2-c2ccccc2)nnc1-c1ccncc1
InChIInChI=1S/C21H19N7S/c1-3-27-20(16-9-11-23-12-10-16)24-25-21(27)29-14-19-18(13-22)15(2)26-28(19)17-7-5-4-6-8-17/h4-12H,3,14H2,1-2H3
InChIKeyRKCKGUWBEOSZQU-UHFFFAOYSA-N
XLogP4.02
TPSA85.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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-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
3-methyl-1-phenyl-5-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]pyrazole-4-carbonitrile
CID 24619016
4-[5-[(2-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 51173024
3-methyl-5-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile
CID 35219918
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-amine
CID 38862851
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide
CID 42976671
3-methyl-1-phenyl-5-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-4-carbonitrile
CID 24623017
3-methyl-5-(2-methylpropylsulfanylmethyl)-1-phenylpyrazole-4-carbonitrile
CID 55398727
(NE)-N-[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethylidene]hydroxylamine
CID 165437392
4-(5-benzhydrylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)pyridine
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Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile (CID 31073729) is 5-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile is CCn1c(SCc2c(C#N)c(C)nn2-c2ccccc2)nnc1-c1ccncc1.
What is the InChIKey of 5-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
The InChIKey is RKCKGUWBEOSZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7S/c1-3-27-20(16-9-11-23-12-10-16)24-25-21(27)29-14-19-18(13-22)15(2)26-28(19)17-7-5-4-6-8-17/h4-12H,3,14H2,1-2H3.
What are the key properties of 5-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile?
5-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile has a molecular weight of 401.50 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 31073729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).