3-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)propanoic acid

C12H19N3O2 — CID 55111658

IUPAC3-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)propanoic acid
SMILESCn1nc(C2CCCCC2)nc1CCC(=O)O
InChIInChI=1S/C12H19N3O2/c1-15-10(7-8-11(16)17)13-12(14-15)9-5-3-2-4-6-9/h9H,2-8H2,1H3,(H,16,17)
InChIKeyNSOVVZHGCRRUEQ-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.88
Rot. Bonds4

About 3-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)propanoic acid

3-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)propanoic acid (PubChem CID 55111658) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)propanoic acid
PubChem CID55111658
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name3-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)propanoic acid
SMILESCn1nc(C2CCCCC2)nc1CCC(=O)O
InChIInChI=1S/C12H19N3O2/c1-15-10(7-8-11(16)17)13-12(14-15)9-5-3-2-4-6-9/h9H,2-8H2,1H3,(H,16,17)
InChIKeyNSOVVZHGCRRUEQ-UHFFFAOYSA-N
XLogP1.88
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(cyclohexylmethyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]propanoic acid
CID 74244921
4-[5-(4,4-Difluorocyclohexyl)tetrazol-1-yl]-2-methylbutanoic acid
CID 81934246
4-[5-(4,4-Difluorocyclohexyl)tetrazol-1-yl]-3-methylbutanoic acid
CID 81934270
4-(3-(4,4-Difluorocyclohexyl)-4H-1,2,4-triazol-4-yl)butanoic acid
CID 168026798
Methyl 5-(5-cyclohexyl-3-methyl-1,2,4-triazol-1-yl)pentanoate
CID 54377511
3-[4-Cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]propanoic acid
CID 121340213
Ethyl 1-[(5-cyclohexyl-3-methyl-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxylate
CID 53541168
2-Ethyl-2-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]butanoic acid
CID 55107783
5-[2-Methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pentanoic acid
CID 55111144
1-[(5-Ethyl-2-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid
CID 55111185
2-[(5-Cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylbutanoic acid
CID 55111329
2,3-Dimethyl-2-[(2-methyl-5-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid
CID 55111471

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)propanoic acid?
The IUPAC name of 3-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)propanoic acid (CID 55111658) is 3-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)propanoic acid.
What is the SMILES notation for 3-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)propanoic acid?
The canonical SMILES for 3-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)propanoic acid is Cn1nc(C2CCCCC2)nc1CCC(=O)O.
What is the InChIKey of 3-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)propanoic acid?
The InChIKey is NSOVVZHGCRRUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-15-10(7-8-11(16)17)13-12(14-15)9-5-3-2-4-6-9/h9H,2-8H2,1H3,(H,16,17).
What are the key properties of 3-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)propanoic acid?
3-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)propanoic acid has a molecular weight of 237.30 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)propanoic acid is sourced from PubChem (CID 55111658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).