4-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

C22H23N5S — CID 40856814

IUPAC4-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESC[C@H]1CCCC[C@H]1n1c(SCc2ccc(C#N)cc2)nnc1-c1cccnc1
InChIInChI=1S/C22H23N5S/c1-16-5-2-3-7-20(16)27-21(19-6-4-12-24-14-19)25-26-22(27)28-15-18-10-8-17(13-23)9-11-18/h4,6,8-12,14,16,20H,2-3,5,7,15H2,1H3/t16-,20+/m0/s1
InChIKeyIHQPLTRJXYYUOZ-OXJNMPFZSA-N
MW389.53 g/mol
LogP5.26
Rot. Bonds5

About 4-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

4-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 40856814) has the molecular formula C22H23N5S and a molecular weight of 389.53 g/mol. Its IUPAC name is 4-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID40856814
Molecular FormulaC22H23N5S
Molecular Weight389.53 g/mol
Exact Mass389.17
IUPAC Name4-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESC[C@H]1CCCC[C@H]1n1c(SCc2ccc(C#N)cc2)nnc1-c1cccnc1
InChIInChI=1S/C22H23N5S/c1-16-5-2-3-7-20(16)27-21(19-6-4-12-24-14-19)25-26-22(27)28-15-18-10-8-17(13-23)9-11-18/h4,6,8-12,14,16,20H,2-3,5,7,15H2,1H3/t16-,20+/m0/s1
InChIKeyIHQPLTRJXYYUOZ-OXJNMPFZSA-N
XLogP5.26
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.53
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile with MolForge

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Related Compounds

3-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]pyridine
CID 40810237
(2R)-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 23306337
2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 40856734
(2R)-2-ethanimidoyl-4-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile
CID 8000871
N-ethyl-2-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40856718
N-[(4-chlorophenyl)methyl]-2-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4683830
1-(5-bromothiophen-2-yl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41227615
N-(5-chloro-2-cyanophenyl)-2-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41183710
1-[2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 40856748
1-[2-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 40856750
1-(2,3-dihydroindol-1-yl)-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2081247
2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 41102694

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (CID 40856814) is 4-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is C[C@H]1CCCC[C@H]1n1c(SCc2ccc(C#N)cc2)nnc1-c1cccnc1.
What is the InChIKey of 4-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is IHQPLTRJXYYUOZ-OXJNMPFZSA-N. The full InChI is InChI=1S/C22H23N5S/c1-16-5-2-3-7-20(16)27-21(19-6-4-12-24-14-19)25-26-22(27)28-15-18-10-8-17(13-23)9-11-18/h4,6,8-12,14,16,20H,2-3,5,7,15H2,1H3/t16-,20+/m0/s1.
What are the key properties of 4-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
4-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 389.53 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 40856814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).