N-butyl-2H-triazole-4-carboxamide

C7H12N4O — CID 54543134

IUPACN-butyl-2H-triazole-4-carboxamide
SMILESCCCCNC(=O)c1cn[nH]n1
InChIInChI=1S/C7H12N4O/c1-2-3-4-8-7(12)6-5-9-11-10-6/h5H,2-4H2,1H3,(H,8,12)(H,9,10,11)
InChIKeyJWWVMYXYXFTNRX-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.33
Rot. Bonds4

About N-butyl-2H-triazole-4-carboxamide

N-butyl-2H-triazole-4-carboxamide (PubChem CID 54543134) has the molecular formula C7H12N4O and a molecular weight of 168.20 g/mol. Its IUPAC name is N-butyl-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-butyl-2H-triazole-4-carboxamide
PubChem CID54543134
Molecular FormulaC7H12N4O
Molecular Weight168.20 g/mol
Exact Mass168.10
IUPAC NameN-butyl-2H-triazole-4-carboxamide
SMILESCCCCNC(=O)c1cn[nH]n1
InChIInChI=1S/C7H12N4O/c1-2-3-4-8-7(12)6-5-9-11-10-6/h5H,2-4H2,1H3,(H,8,12)(H,9,10,11)
InChIKeyJWWVMYXYXFTNRX-UHFFFAOYSA-N
XLogP0.33
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.33
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 N-butyl-2H-triazole-4-carboxamide?
The IUPAC name of N-butyl-2H-triazole-4-carboxamide (CID 54543134) is N-butyl-2H-triazole-4-carboxamide.
What is the SMILES notation for N-butyl-2H-triazole-4-carboxamide?
The canonical SMILES for N-butyl-2H-triazole-4-carboxamide is CCCCNC(=O)c1cn[nH]n1.
What is the InChIKey of N-butyl-2H-triazole-4-carboxamide?
The InChIKey is JWWVMYXYXFTNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O/c1-2-3-4-8-7(12)6-5-9-11-10-6/h5H,2-4H2,1H3,(H,8,12)(H,9,10,11).
What are the key properties of N-butyl-2H-triazole-4-carboxamide?
N-butyl-2H-triazole-4-carboxamide has a molecular weight of 168.20 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2H-triazole-4-carboxamide is sourced from PubChem (CID 54543134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).