(2R)-2-[[4-cyclohexyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid

C18H23N3O2S — CID 9484464

IUPAC(2R)-2-[[4-cyclohexyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCc1cccc(-c2nnc(S[C@H](C)C(=O)O)n2C2CCCCC2)c1
InChIInChI=1S/C18H23N3O2S/c1-12-7-6-8-14(11-12)16-19-20-18(24-13(2)17(22)23)21(16)15-9-4-3-5-10-15/h6-8,11,13,15H,3-5,9-10H2,1-2H3,(H,22,23)/t13-/m1/s1
InChIKeyQIIYEKOFQFJYAZ-CYBMUJFWSA-N
MW345.47 g/mol
LogP4.32
Rot. Bonds5

About (2R)-2-[[4-cyclohexyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid

(2R)-2-[[4-cyclohexyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (PubChem CID 9484464) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is (2R)-2-[[4-cyclohexyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-cyclohexyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
PubChem CID9484464
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name(2R)-2-[[4-cyclohexyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCc1cccc(-c2nnc(S[C@H](C)C(=O)O)n2C2CCCCC2)c1
InChIInChI=1S/C18H23N3O2S/c1-12-7-6-8-14(11-12)16-19-20-18(24-13(2)17(22)23)21(16)15-9-4-3-5-10-15/h6-8,11,13,15H,3-5,9-10H2,1-2H3,(H,22,23)/t13-/m1/s1
InChIKeyQIIYEKOFQFJYAZ-CYBMUJFWSA-N
XLogP4.32
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[4-cyclohexyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid with MolForge

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Related Compounds

2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 45149335
(2R)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 8917284
(2R)-N-(cyclohexylcarbamoyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7528427
(2R)-2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 25388078
(2R)-N-cycloheptyl-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8997902
(2S)-2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide
CID 98418007
2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide
CID 4306165
(2R)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)propanamide
CID 7416842
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one
CID 46826469
N-(2-methylcyclohexyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78763149
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 46678042
(2R)-2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 2081193

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-cyclohexyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The IUPAC name of (2R)-2-[[4-cyclohexyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (CID 9484464) is (2R)-2-[[4-cyclohexyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-[[4-cyclohexyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-[[4-cyclohexyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is Cc1cccc(-c2nnc(S[C@H](C)C(=O)O)n2C2CCCCC2)c1.
What is the InChIKey of (2R)-2-[[4-cyclohexyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The InChIKey is QIIYEKOFQFJYAZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-12-7-6-8-14(11-12)16-19-20-18(24-13(2)17(22)23)21(16)15-9-4-3-5-10-15/h6-8,11,13,15H,3-5,9-10H2,1-2H3,(H,22,23)/t13-/m1/s1.
What are the key properties of (2R)-2-[[4-cyclohexyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
(2R)-2-[[4-cyclohexyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid has a molecular weight of 345.47 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-cyclohexyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 9484464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).