3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]hex-5-enoic acid

C17H27N3O2 — CID 121340270

IUPAC3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]hex-5-enoic acid
SMILESC=CCC(CC(=O)O)c1nnc(CCCC(C)C)n1C1CC1
InChIInChI=1S/C17H27N3O2/c1-4-6-13(11-16(21)22)17-19-18-15(8-5-7-12(2)3)20(17)14-9-10-14/h4,12-14H,1,5-11H2,2-3H3,(H,21,22)
InChIKeyPGQGQUDVTSWTFT-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.73
Rot. Bonds10

About 3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]hex-5-enoic acid

3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]hex-5-enoic acid (PubChem CID 121340270) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]hex-5-enoic acid.

Molecular Properties

Compound Name3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]hex-5-enoic acid
PubChem CID121340270
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]hex-5-enoic acid
SMILESC=CCC(CC(=O)O)c1nnc(CCCC(C)C)n1C1CC1
InChIInChI=1S/C17H27N3O2/c1-4-6-13(11-16(21)22)17-19-18-15(8-5-7-12(2)3)20(17)14-9-10-14/h4,12-14H,1,5-11H2,2-3H3,(H,21,22)
InChIKeyPGQGQUDVTSWTFT-UHFFFAOYSA-N
XLogP3.73
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]hex-5-enoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]hex-5-enoic acid?
The IUPAC name of 3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]hex-5-enoic acid (CID 121340270) is 3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]hex-5-enoic acid.
What is the SMILES notation for 3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]hex-5-enoic acid?
The canonical SMILES for 3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]hex-5-enoic acid is C=CCC(CC(=O)O)c1nnc(CCCC(C)C)n1C1CC1.
What is the InChIKey of 3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]hex-5-enoic acid?
The InChIKey is PGQGQUDVTSWTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-4-6-13(11-16(21)22)17-19-18-15(8-5-7-12(2)3)20(17)14-9-10-14/h4,12-14H,1,5-11H2,2-3H3,(H,21,22).
What are the key properties of 3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]hex-5-enoic acid?
3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]hex-5-enoic acid has a molecular weight of 305.42 g/mol, XLogP of 3.73, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]hex-5-enoic acid is sourced from PubChem (CID 121340270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).