(2R)-2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanenitrile

C24H26N4OS — CID 8011591

IUPAC(2R)-2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanenitrile
SMILESCOc1ccccc1-c1nnc(S[C@@H](C#N)Cc2ccccc2)n1C1CCCCC1
InChIInChI=1S/C24H26N4OS/c1-29-22-15-9-8-14-21(22)23-26-27-24(28(23)19-12-6-3-7-13-19)30-20(17-25)16-18-10-4-2-5-11-18/h2,4-5,8-11,14-15,19-20H,3,6-7,12-13,16H2,1H3/t20-/m1/s1
InChIKeyNLPYHLGGFAOIHE-HXUWFJFHSA-N
MW418.57 g/mol
LogP5.69
Rot. Bonds7

About (2R)-2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanenitrile

(2R)-2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanenitrile (PubChem CID 8011591) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is (2R)-2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanenitrile.

Molecular Properties

Compound Name(2R)-2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanenitrile
PubChem CID8011591
Molecular FormulaC24H26N4OS
Molecular Weight418.57 g/mol
Exact Mass418.18
IUPAC Name(2R)-2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanenitrile
SMILESCOc1ccccc1-c1nnc(S[C@@H](C#N)Cc2ccccc2)n1C1CCCCC1
InChIInChI=1S/C24H26N4OS/c1-29-22-15-9-8-14-21(22)23-26-27-24(28(23)19-12-6-3-7-13-19)30-20(17-25)16-18-10-4-2-5-11-18/h2,4-5,8-11,14-15,19-20H,3,6-7,12-13,16H2,1H3/t20-/m1/s1
InChIKeyNLPYHLGGFAOIHE-HXUWFJFHSA-N
XLogP5.69
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanenitrile with MolForge

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Related Compounds

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenylpropanenitrile
CID 4858632
(2S)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenylpropanenitrile
CID 40647109
(2S)-2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 40956715
2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-methylthiophen-2-yl)ethanone
CID 18224821
2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 25476542
(2S)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile
CID 95940239
cyclohexyl 2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1079512
2-[[4-cyclopropyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 11244654
(2S)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7897332
3-benzylsulfanyl-5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazole
CID 16500731
N-benzyl-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 55458357
(1S)-2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 41361629

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanenitrile?
The IUPAC name of (2R)-2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanenitrile (CID 8011591) is (2R)-2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanenitrile.
What is the SMILES notation for (2R)-2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanenitrile?
The canonical SMILES for (2R)-2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanenitrile is COc1ccccc1-c1nnc(S[C@@H](C#N)Cc2ccccc2)n1C1CCCCC1.
What is the InChIKey of (2R)-2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanenitrile?
The InChIKey is NLPYHLGGFAOIHE-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H26N4OS/c1-29-22-15-9-8-14-21(22)23-26-27-24(28(23)19-12-6-3-7-13-19)30-20(17-25)16-18-10-4-2-5-11-18/h2,4-5,8-11,14-15,19-20H,3,6-7,12-13,16H2,1H3/t20-/m1/s1.
What are the key properties of (2R)-2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanenitrile?
(2R)-2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanenitrile has a molecular weight of 418.57 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-phenylpropanenitrile is sourced from PubChem (CID 8011591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).