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

C18H23N3O3S — CID 45149335

IUPAC2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCOc1ccc(-c2nnc(SC(C)C(=O)O)n2C2CCCCC2)cc1
InChIInChI=1S/C18H23N3O3S/c1-12(17(22)23)25-18-20-19-16(13-8-10-15(24-2)11-9-13)21(18)14-6-4-3-5-7-14/h8-12,14H,3-7H2,1-2H3,(H,22,23)
InChIKeySATKUBAISGVMTH-UHFFFAOYSA-N
MW361.47 g/mol
LogP4.02
Rot. Bonds6

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

2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (PubChem CID 45149335) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
PubChem CID45149335
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCOc1ccc(-c2nnc(SC(C)C(=O)O)n2C2CCCCC2)cc1
InChIInChI=1S/C18H23N3O3S/c1-12(17(22)23)25-18-20-19-16(13-8-10-15(24-2)11-9-13)21(18)14-6-4-3-5-7-14/h8-12,14H,3-7H2,1-2H3,(H,22,23)
InChIKeySATKUBAISGVMTH-UHFFFAOYSA-N
XLogP4.02
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-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]-N-(2,5-difluorophenyl)propanamide
CID 55419356
(2R)-2-[[4-cyclohexyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 9484464
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 55488899
(2R)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 41156823
4-cyclohexyl-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole
CID 78762729
(2R)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide
CID 41156113
(2R)-2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 98641136
1-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 7895795
(2R)-N-carbamoyl-2-[[5-(4-methoxyphenyl)-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 25344368
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7906271
(2S)-2-[[5-(4-methoxyphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 8527607
(2S)-N-cyclopropyl-2-[[5-(4-methoxyphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8527616

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (CID 45149335) is 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is COc1ccc(-c2nnc(SC(C)C(=O)O)n2C2CCCCC2)cc1.
What is the InChIKey of 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The InChIKey is SATKUBAISGVMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-12(17(22)23)25-18-20-19-16(13-8-10-15(24-2)11-9-13)21(18)14-6-4-3-5-7-14/h8-12,14H,3-7H2,1-2H3,(H,22,23).
What are the key properties of 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid has a molecular weight of 361.47 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 45149335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).