5-ethyl-N-octan-4-yl-1H-1,2,4-triazole-3-carboxamide

C13H24N4O — CID 114138257

IUPAC5-ethyl-N-octan-4-yl-1H-1,2,4-triazole-3-carboxamide
SMILESCCCCC(CCC)NC(=O)c1n[nH]c(CC)n1
InChIInChI=1S/C13H24N4O/c1-4-7-9-10(8-5-2)14-13(18)12-15-11(6-3)16-17-12/h10H,4-9H2,1-3H3,(H,14,18)(H,15,16,17)
InChIKeyRXRIPWGHSUHDQF-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.46
Rot. Bonds8

About 5-ethyl-N-octan-4-yl-1H-1,2,4-triazole-3-carboxamide

5-ethyl-N-octan-4-yl-1H-1,2,4-triazole-3-carboxamide (PubChem CID 114138257) has the molecular formula C13H24N4O and a molecular weight of 252.36 g/mol. Its IUPAC name is 5-ethyl-N-octan-4-yl-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-ethyl-N-octan-4-yl-1H-1,2,4-triazole-3-carboxamide
PubChem CID114138257
Molecular FormulaC13H24N4O
Molecular Weight252.36 g/mol
Exact Mass252.20
IUPAC Name5-ethyl-N-octan-4-yl-1H-1,2,4-triazole-3-carboxamide
SMILESCCCCC(CCC)NC(=O)c1n[nH]c(CC)n1
InChIInChI=1S/C13H24N4O/c1-4-7-9-10(8-5-2)14-13(18)12-15-11(6-3)16-17-12/h10H,4-9H2,1-3H3,(H,14,18)(H,15,16,17)
InChIKeyRXRIPWGHSUHDQF-UHFFFAOYSA-N
XLogP2.46
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-octan-4-yl-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-ethyl-N-octan-4-yl-1H-1,2,4-triazole-3-carboxamide (CID 114138257) is 5-ethyl-N-octan-4-yl-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-ethyl-N-octan-4-yl-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-ethyl-N-octan-4-yl-1H-1,2,4-triazole-3-carboxamide is CCCCC(CCC)NC(=O)c1n[nH]c(CC)n1.
What is the InChIKey of 5-ethyl-N-octan-4-yl-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is RXRIPWGHSUHDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O/c1-4-7-9-10(8-5-2)14-13(18)12-15-11(6-3)16-17-12/h10H,4-9H2,1-3H3,(H,14,18)(H,15,16,17).
What are the key properties of 5-ethyl-N-octan-4-yl-1H-1,2,4-triazole-3-carboxamide?
5-ethyl-N-octan-4-yl-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 252.36 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-octan-4-yl-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 114138257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).