N-hex-1-yn-3-yl-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide

C12H18N4O — CID 106231088

IUPACN-hex-1-yn-3-yl-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
SMILESC#CC(CCC)NC(=O)c1n[nH]c(C(C)C)n1
InChIInChI=1S/C12H18N4O/c1-5-7-9(6-2)13-12(17)11-14-10(8(3)4)15-16-11/h2,8-9H,5,7H2,1,3-4H3,(H,13,17)(H,14,15,16)
InChIKeyMYQSZEYYSIEZQG-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.46
Rot. Bonds5

About N-hex-1-yn-3-yl-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide

N-hex-1-yn-3-yl-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide (PubChem CID 106231088) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is N-hex-1-yn-3-yl-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-hex-1-yn-3-yl-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
PubChem CID106231088
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC NameN-hex-1-yn-3-yl-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
SMILESC#CC(CCC)NC(=O)c1n[nH]c(C(C)C)n1
InChIInChI=1S/C12H18N4O/c1-5-7-9(6-2)13-12(17)11-14-10(8(3)4)15-16-11/h2,8-9H,5,7H2,1,3-4H3,(H,13,17)(H,14,15,16)
InChIKeyMYQSZEYYSIEZQG-UHFFFAOYSA-N
XLogP1.46
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-hex-1-yn-3-yl-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-hex-1-yn-3-yl-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide (CID 106231088) is N-hex-1-yn-3-yl-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-hex-1-yn-3-yl-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-hex-1-yn-3-yl-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide is C#CC(CCC)NC(=O)c1n[nH]c(C(C)C)n1.
What is the InChIKey of N-hex-1-yn-3-yl-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is MYQSZEYYSIEZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-5-7-9(6-2)13-12(17)11-14-10(8(3)4)15-16-11/h2,8-9H,5,7H2,1,3-4H3,(H,13,17)(H,14,15,16).
What are the key properties of N-hex-1-yn-3-yl-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide?
N-hex-1-yn-3-yl-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 234.30 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hex-1-yn-3-yl-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 106231088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).