3-[2-(cyclohexylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]propanoic acid

C17H27N3O3 — CID 74244921

IUPAC3-[2-(cyclohexylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]propanoic acid
SMILESO=C(O)CCc1nc(C2CCOCC2)nn1CC1CCCCC1
InChIInChI=1S/C17H27N3O3/c21-16(22)7-6-15-18-17(14-8-10-23-11-9-14)19-20(15)12-13-4-2-1-3-5-13/h13-14H,1-12H2,(H,21,22)
InChIKeyZGTCMHYQEWGVFD-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.77
Rot. Bonds6

About 3-[2-(cyclohexylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]propanoic acid

3-[2-(cyclohexylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]propanoic acid (PubChem CID 74244921) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-[2-(cyclohexylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(cyclohexylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]propanoic acid
PubChem CID74244921
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name3-[2-(cyclohexylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]propanoic acid
SMILESO=C(O)CCc1nc(C2CCOCC2)nn1CC1CCCCC1
InChIInChI=1S/C17H27N3O3/c21-16(22)7-6-15-18-17(14-8-10-23-11-9-14)19-20(15)12-13-4-2-1-3-5-13/h13-14H,1-12H2,(H,21,22)
InChIKeyZGTCMHYQEWGVFD-UHFFFAOYSA-N
XLogP2.77
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-(cyclohexylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 5-(5-cyclohexyl-3-methyl-1,2,4-triazol-1-yl)pentanoate
CID 54377511
Ethyl 1-[(5-cyclohexyl-3-methyl-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxylate
CID 53541168
3-(5-Cyclohexyl-2-methyl-1,2,4-triazol-3-yl)propanoic acid
CID 55111658
5-(5-Cyclohexyl-2-methyl-1,2,4-triazol-3-yl)pentanoic acid
CID 62720750
2-(5-Cyclohexyl-2-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid
CID 62720751
4-(5-Cyclohexyl-2-methyl-1,2,4-triazol-3-yl)butanoic acid
CID 62722915
1-[(5-Cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 62723063
2-[(5-Cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid
CID 62723064
2-[(5-Cyclohexyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid
CID 62723065
4-(5-Cyclohexyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoic acid
CID 62943914
2-[(2-Ethyl-1,2,4-triazol-3-yl)methyl]-4-methylpentanoic acid
CID 65610681
4-Methyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentanoic acid
CID 65610881

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]propanoic acid?
The IUPAC name of 3-[2-(cyclohexylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]propanoic acid (CID 74244921) is 3-[2-(cyclohexylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-(cyclohexylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]propanoic acid?
The canonical SMILES for 3-[2-(cyclohexylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]propanoic acid is O=C(O)CCc1nc(C2CCOCC2)nn1CC1CCCCC1.
What is the InChIKey of 3-[2-(cyclohexylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]propanoic acid?
The InChIKey is ZGTCMHYQEWGVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c21-16(22)7-6-15-18-17(14-8-10-23-11-9-14)19-20(15)12-13-4-2-1-3-5-13/h13-14H,1-12H2,(H,21,22).
What are the key properties of 3-[2-(cyclohexylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]propanoic acid?
3-[2-(cyclohexylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]propanoic acid has a molecular weight of 321.42 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]propanoic acid is sourced from PubChem (CID 74244921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).