N-(3-chlorobutan-2-yl)-1-methyltriazole-4-carboxamide

C8H13ClN4O — CID 130835452

IUPACN-(3-chlorobutan-2-yl)-1-methyltriazole-4-carboxamide
SMILESCC(Cl)C(C)NC(=O)c1cn(C)nn1
InChIInChI=1S/C8H13ClN4O/c1-5(9)6(2)10-8(14)7-4-13(3)12-11-7/h4-6H,1-3H3,(H,10,14)
InChIKeyMTRIAJCTYHGGCN-UHFFFAOYSA-N
MW216.67 g/mol
LogP0.56
Rot. Bonds3

About N-(3-chlorobutan-2-yl)-1-methyltriazole-4-carboxamide

N-(3-chlorobutan-2-yl)-1-methyltriazole-4-carboxamide (PubChem CID 130835452) has the molecular formula C8H13ClN4O and a molecular weight of 216.67 g/mol. Its IUPAC name is N-(3-chlorobutan-2-yl)-1-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-chlorobutan-2-yl)-1-methyltriazole-4-carboxamide
PubChem CID130835452
Molecular FormulaC8H13ClN4O
Molecular Weight216.67 g/mol
Exact Mass216.08
IUPAC NameN-(3-chlorobutan-2-yl)-1-methyltriazole-4-carboxamide
SMILESCC(Cl)C(C)NC(=O)c1cn(C)nn1
InChIInChI=1S/C8H13ClN4O/c1-5(9)6(2)10-8(14)7-4-13(3)12-11-7/h4-6H,1-3H3,(H,10,14)
InChIKeyMTRIAJCTYHGGCN-UHFFFAOYSA-N
XLogP0.56
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3-chlorobutan-2-yl)-1-methyltriazole-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

Related Compounds

1-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]triazole-4-carboxamide
CID 146121249
ethane;1-(1-methyltriazol-4-yl)ethanone
CID 142493960
N-(2-acetamidoethyl)-1-methyltriazole-4-carboxamide
CID 110691590
4,4,4-trifluoro-3-[(1-methyltriazole-4-carbonyl)amino]butanoic acid
CID 138032082
N-(4-hydroxyphenyl)-1-methyltriazole-4-carboxamide
CID 136716966
2-[4-[(1-methyltriazole-4-carbonyl)amino]phenyl]acetic acid
CID 110461928
N-(4-tert-butylphenyl)-1-methyltriazole-4-carboxamide
CID 110439460
1-methyl-N-[4-(2-methylpropoxy)phenyl]triazole-4-carboxamide
CID 110439456
N-(2-ethylphenyl)-1-methyltriazole-4-carboxamide
CID 45497225
4-methyl-1-(1-methyltriazol-4-yl)hexane-1,3-dione
CID 165474630
N-(4-hydroxy-2-methylphenyl)-1-methyltriazole-4-carboxamide
CID 136716967
1-methyl-N-(1-methylbenzimidazol-2-yl)triazole-4-carboxamide
CID 110471540

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorobutan-2-yl)-1-methyltriazole-4-carboxamide?
The IUPAC name of N-(3-chlorobutan-2-yl)-1-methyltriazole-4-carboxamide (CID 130835452) is N-(3-chlorobutan-2-yl)-1-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(3-chlorobutan-2-yl)-1-methyltriazole-4-carboxamide?
The canonical SMILES for N-(3-chlorobutan-2-yl)-1-methyltriazole-4-carboxamide is CC(Cl)C(C)NC(=O)c1cn(C)nn1.
What is the InChIKey of N-(3-chlorobutan-2-yl)-1-methyltriazole-4-carboxamide?
The InChIKey is MTRIAJCTYHGGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN4O/c1-5(9)6(2)10-8(14)7-4-13(3)12-11-7/h4-6H,1-3H3,(H,10,14).
What are the key properties of N-(3-chlorobutan-2-yl)-1-methyltriazole-4-carboxamide?
N-(3-chlorobutan-2-yl)-1-methyltriazole-4-carboxamide has a molecular weight of 216.67 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorobutan-2-yl)-1-methyltriazole-4-carboxamide is sourced from PubChem (CID 130835452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).