5-tert-butyl-N-(5-methylhexyl)-1H-1,2,4-triazole-3-carboxamide

C14H26N4O — CID 115326890

IUPAC5-tert-butyl-N-(5-methylhexyl)-1H-1,2,4-triazole-3-carboxamide
SMILESCC(C)CCCCNC(=O)c1n[nH]c(C(C)(C)C)n1
InChIInChI=1S/C14H26N4O/c1-10(2)8-6-7-9-15-12(19)11-16-13(18-17-11)14(3,4)5/h10H,6-9H2,1-5H3,(H,15,19)(H,16,17,18)
InChIKeyDEAMXOVKPLIVTR-UHFFFAOYSA-N
MW266.39 g/mol
LogP2.66
Rot. Bonds6

About 5-tert-butyl-N-(5-methylhexyl)-1H-1,2,4-triazole-3-carboxamide

5-tert-butyl-N-(5-methylhexyl)-1H-1,2,4-triazole-3-carboxamide (PubChem CID 115326890) has the molecular formula C14H26N4O and a molecular weight of 266.39 g/mol. Its IUPAC name is 5-tert-butyl-N-(5-methylhexyl)-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-(5-methylhexyl)-1H-1,2,4-triazole-3-carboxamide
PubChem CID115326890
Molecular FormulaC14H26N4O
Molecular Weight266.39 g/mol
Exact Mass266.21
IUPAC Name5-tert-butyl-N-(5-methylhexyl)-1H-1,2,4-triazole-3-carboxamide
SMILESCC(C)CCCCNC(=O)c1n[nH]c(C(C)(C)C)n1
InChIInChI=1S/C14H26N4O/c1-10(2)8-6-7-9-15-12(19)11-16-13(18-17-11)14(3,4)5/h10H,6-9H2,1-5H3,(H,15,19)(H,16,17,18)
InChIKeyDEAMXOVKPLIVTR-UHFFFAOYSA-N
XLogP2.66
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-(5-methylhexyl)-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-(5-methylhexyl)-1H-1,2,4-triazole-3-carboxamide (CID 115326890) is 5-tert-butyl-N-(5-methylhexyl)-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-(5-methylhexyl)-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-(5-methylhexyl)-1H-1,2,4-triazole-3-carboxamide is CC(C)CCCCNC(=O)c1n[nH]c(C(C)(C)C)n1.
What is the InChIKey of 5-tert-butyl-N-(5-methylhexyl)-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is DEAMXOVKPLIVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O/c1-10(2)8-6-7-9-15-12(19)11-16-13(18-17-11)14(3,4)5/h10H,6-9H2,1-5H3,(H,15,19)(H,16,17,18).
What are the key properties of 5-tert-butyl-N-(5-methylhexyl)-1H-1,2,4-triazole-3-carboxamide?
5-tert-butyl-N-(5-methylhexyl)-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 266.39 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-(5-methylhexyl)-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 115326890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).