3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-5-oxopentanamide

C16H26N4O2 — CID 90130799

IUPAC3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-5-oxopentanamide
SMILESCC(C)CCCc1nnc(C(CC=O)CC(N)=O)n1C1CC1
InChIInChI=1S/C16H26N4O2/c1-11(2)4-3-5-15-18-19-16(20(15)13-6-7-13)12(8-9-21)10-14(17)22/h9,11-13H,3-8,10H2,1-2H3,(H2,17,22)
InChIKeyLBCBZLHJQXEZIR-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.14
Rot. Bonds10

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

3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-5-oxopentanamide (PubChem CID 90130799) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-5-oxopentanamide.

Molecular Properties

Compound Name3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-5-oxopentanamide
PubChem CID90130799
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-5-oxopentanamide
SMILESCC(C)CCCc1nnc(C(CC=O)CC(N)=O)n1C1CC1
InChIInChI=1S/C16H26N4O2/c1-11(2)4-3-5-15-18-19-16(20(15)13-6-7-13)12(8-9-21)10-14(17)22/h9,11-13H,3-8,10H2,1-2H3,(H2,17,22)
InChIKeyLBCBZLHJQXEZIR-UHFFFAOYSA-N
XLogP2.14
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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]-5-oxopentanamide?
The IUPAC name of 3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-5-oxopentanamide (CID 90130799) is 3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-5-oxopentanamide.
What is the SMILES notation for 3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-5-oxopentanamide?
The canonical SMILES for 3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-5-oxopentanamide is CC(C)CCCc1nnc(C(CC=O)CC(N)=O)n1C1CC1.
What is the InChIKey of 3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-5-oxopentanamide?
The InChIKey is LBCBZLHJQXEZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-11(2)4-3-5-15-18-19-16(20(15)13-6-7-13)12(8-9-21)10-14(17)22/h9,11-13H,3-8,10H2,1-2H3,(H2,17,22).
What are the key properties of 3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-5-oxopentanamide?
3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-5-oxopentanamide has a molecular weight of 306.41 g/mol, XLogP of 2.14, 10 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]-5-oxopentanamide is sourced from PubChem (CID 90130799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).