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

C7H12N4O — CID 61244635

IUPACN-tert-butyl-2H-triazole-4-carboxamide
SMILESCC(C)(C)NC(=O)c1cn[nH]n1
InChIInChI=1S/C7H12N4O/c1-7(2,3)9-6(12)5-4-8-11-10-5/h4H,1-3H3,(H,9,12)(H,8,10,11)
InChIKeyKLQLZWYWYFHJTI-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.33
Rot. Bonds1

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

N-tert-butyl-2H-triazole-4-carboxamide (PubChem CID 61244635) has the molecular formula C7H12N4O and a molecular weight of 168.20 g/mol. Its IUPAC name is N-tert-butyl-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2H-triazole-4-carboxamide
PubChem CID61244635
Molecular FormulaC7H12N4O
Molecular Weight168.20 g/mol
Exact Mass168.10
IUPAC NameN-tert-butyl-2H-triazole-4-carboxamide
SMILESCC(C)(C)NC(=O)c1cn[nH]n1
InChIInChI=1S/C7H12N4O/c1-7(2,3)9-6(12)5-4-8-11-10-5/h4H,1-3H3,(H,9,12)(H,8,10,11)
InChIKeyKLQLZWYWYFHJTI-UHFFFAOYSA-N
XLogP0.33
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
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

Analyze N-tert-butyl-2H-triazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2H-triazole-4-carboxamide?
The IUPAC name of N-tert-butyl-2H-triazole-4-carboxamide (CID 61244635) is N-tert-butyl-2H-triazole-4-carboxamide.
What is the SMILES notation for N-tert-butyl-2H-triazole-4-carboxamide?
The canonical SMILES for N-tert-butyl-2H-triazole-4-carboxamide is CC(C)(C)NC(=O)c1cn[nH]n1.
What is the InChIKey of N-tert-butyl-2H-triazole-4-carboxamide?
The InChIKey is KLQLZWYWYFHJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O/c1-7(2,3)9-6(12)5-4-8-11-10-5/h4H,1-3H3,(H,9,12)(H,8,10,11).
What are the key properties of N-tert-butyl-2H-triazole-4-carboxamide?
N-tert-butyl-2H-triazole-4-carboxamide has a molecular weight of 168.20 g/mol, XLogP of 0.33, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2H-triazole-4-carboxamide is sourced from PubChem (CID 61244635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).