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

C20H27N3O3 — CID 74235920

IUPAC4-[2-cyclohexyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]butanoic acid
SMILESCOc1ccccc1Cc1nc(CCCC(=O)O)n(C2CCCCC2)n1
InChIInChI=1S/C20H27N3O3/c1-26-17-11-6-5-8-15(17)14-18-21-19(12-7-13-20(24)25)23(22-18)16-9-3-2-4-10-16/h5-6,8,11,16H,2-4,7,9-10,12-14H2,1H3,(H,24,25)
InChIKeyMCVGWVICFAXARU-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.79
Rot. Bonds8

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

4-[2-cyclohexyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]butanoic acid (PubChem CID 74235920) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 4-[2-cyclohexyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-cyclohexyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]butanoic acid
PubChem CID74235920
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name4-[2-cyclohexyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]butanoic acid
SMILESCOc1ccccc1Cc1nc(CCCC(=O)O)n(C2CCCCC2)n1
InChIInChI=1S/C20H27N3O3/c1-26-17-11-6-5-8-15(17)14-18-21-19(12-7-13-20(24)25)23(22-18)16-9-3-2-4-10-16/h5-6,8,11,16H,2-4,7,9-10,12-14H2,1H3,(H,24,25)
InChIKeyMCVGWVICFAXARU-UHFFFAOYSA-N
XLogP3.79
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclohexyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]butanoic acid?
The IUPAC name of 4-[2-cyclohexyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]butanoic acid (CID 74235920) is 4-[2-cyclohexyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]butanoic acid.
What is the SMILES notation for 4-[2-cyclohexyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]butanoic acid?
The canonical SMILES for 4-[2-cyclohexyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]butanoic acid is COc1ccccc1Cc1nc(CCCC(=O)O)n(C2CCCCC2)n1.
What is the InChIKey of 4-[2-cyclohexyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]butanoic acid?
The InChIKey is MCVGWVICFAXARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-26-17-11-6-5-8-15(17)14-18-21-19(12-7-13-20(24)25)23(22-18)16-9-3-2-4-10-16/h5-6,8,11,16H,2-4,7,9-10,12-14H2,1H3,(H,24,25).
What are the key properties of 4-[2-cyclohexyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]butanoic acid?
4-[2-cyclohexyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]butanoic acid has a molecular weight of 357.45 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclohexyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]butanoic acid is sourced from PubChem (CID 74235920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).