3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]hex-5-enamide

C26H38N4O2 — CID 121345680

IUPAC3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]hex-5-enamide
SMILESC=CCC(CC(=O)NCc1ccc(C)cc1OC)c1nnc(CCCC(C)C)n1C1CC1
InChIInChI=1S/C26H38N4O2/c1-6-8-20(16-25(31)27-17-21-12-11-19(4)15-23(21)32-5)26-29-28-24(10-7-9-18(2)3)30(26)22-13-14-22/h6,11-12,15,18,20,22H,1,7-10,13-14,16-17H2,2-5H3,(H,27,31)
InChIKeyLWUFJCSOLDZTBN-UHFFFAOYSA-N
MW438.62 g/mol
LogP5.27
Rot. Bonds13

About 3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]hex-5-enamide

3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]hex-5-enamide (PubChem CID 121345680) has the molecular formula C26H38N4O2 and a molecular weight of 438.62 g/mol. Its IUPAC name is 3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]hex-5-enamide.

Molecular Properties

Compound Name3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]hex-5-enamide
PubChem CID121345680
Molecular FormulaC26H38N4O2
Molecular Weight438.62 g/mol
Exact Mass438.30
IUPAC Name3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]hex-5-enamide
SMILESC=CCC(CC(=O)NCc1ccc(C)cc1OC)c1nnc(CCCC(C)C)n1C1CC1
InChIInChI=1S/C26H38N4O2/c1-6-8-20(16-25(31)27-17-21-12-11-19(4)15-23(21)32-5)26-29-28-24(10-7-9-18(2)3)30(26)22-13-14-22/h6,11-12,15,18,20,22H,1,7-10,13-14,16-17H2,2-5H3,(H,27,31)
InChIKeyLWUFJCSOLDZTBN-UHFFFAOYSA-N
XLogP5.27
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.62
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]hex-5-enamide?
The IUPAC name of 3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]hex-5-enamide (CID 121345680) is 3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]hex-5-enamide.
What is the SMILES notation for 3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]hex-5-enamide?
The canonical SMILES for 3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]hex-5-enamide is C=CCC(CC(=O)NCc1ccc(C)cc1OC)c1nnc(CCCC(C)C)n1C1CC1.
What is the InChIKey of 3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]hex-5-enamide?
The InChIKey is LWUFJCSOLDZTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O2/c1-6-8-20(16-25(31)27-17-21-12-11-19(4)15-23(21)32-5)26-29-28-24(10-7-9-18(2)3)30(26)22-13-14-22/h6,11-12,15,18,20,22H,1,7-10,13-14,16-17H2,2-5H3,(H,27,31).
What are the key properties of 3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]hex-5-enamide?
3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]hex-5-enamide has a molecular weight of 438.62 g/mol, XLogP of 5.27, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]hex-5-enamide is sourced from PubChem (CID 121345680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).