N-butyl-1-methylbenzotriazole-5-carboxamide

C12H16N4O — CID 71933405

IUPACN-butyl-1-methylbenzotriazole-5-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)nnn2C
InChIInChI=1S/C12H16N4O/c1-3-4-7-13-12(17)9-5-6-11-10(8-9)14-15-16(11)2/h5-6,8H,3-4,7H2,1-2H3,(H,13,17)
InChIKeyOTXLBTXVVUYRHI-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.50
Rot. Bonds4

About N-butyl-1-methylbenzotriazole-5-carboxamide

N-butyl-1-methylbenzotriazole-5-carboxamide (PubChem CID 71933405) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is N-butyl-1-methylbenzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-butyl-1-methylbenzotriazole-5-carboxamide
PubChem CID71933405
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC NameN-butyl-1-methylbenzotriazole-5-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)nnn2C
InChIInChI=1S/C12H16N4O/c1-3-4-7-13-12(17)9-5-6-11-10(8-9)14-15-16(11)2/h5-6,8H,3-4,7H2,1-2H3,(H,13,17)
InChIKeyOTXLBTXVVUYRHI-UHFFFAOYSA-N
XLogP1.50
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)-1-methylbenzotriazole-5-carboxamide
CID 119404950
N-butyl-1-ethylbenzotriazole-5-carboxamide
CID 18106233
1-ethyl-N-hexylbenzotriazole-5-carboxamide
CID 51339254
N-(2-amino-2-methylpropyl)-1-methylbenzotriazole-5-carboxamide;hydrochloride
CID 119625904
1-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzotriazole-5-carboxamide
CID 28666996
1-ethyl-N-(6-hydroxyhexyl)benzotriazole-5-carboxamide
CID 103918979
1-methyl-N-(3-pyridin-2-ylpropyl)benzotriazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 154892565
2-[(1-methylbenzotriazole-5-carbonyl)amino]butanoic acid
CID 119223248
1-methyl-N-[(5-methylfuran-2-yl)methyl]benzotriazole-5-carboxamide
CID 53051567
N-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-methylbenzotriazole-5-carboxamide
CID 111565667
N-(4-acetamidophenyl)-1-methylbenzotriazole-5-carboxamide
CID 53051571
1-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzotriazole-5-carboxamide
CID 86793946

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-methylbenzotriazole-5-carboxamide?
The IUPAC name of N-butyl-1-methylbenzotriazole-5-carboxamide (CID 71933405) is N-butyl-1-methylbenzotriazole-5-carboxamide.
What is the SMILES notation for N-butyl-1-methylbenzotriazole-5-carboxamide?
The canonical SMILES for N-butyl-1-methylbenzotriazole-5-carboxamide is CCCCNC(=O)c1ccc2c(c1)nnn2C.
What is the InChIKey of N-butyl-1-methylbenzotriazole-5-carboxamide?
The InChIKey is OTXLBTXVVUYRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-3-4-7-13-12(17)9-5-6-11-10(8-9)14-15-16(11)2/h5-6,8H,3-4,7H2,1-2H3,(H,13,17).
What are the key properties of N-butyl-1-methylbenzotriazole-5-carboxamide?
N-butyl-1-methylbenzotriazole-5-carboxamide has a molecular weight of 232.29 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-methylbenzotriazole-5-carboxamide is sourced from PubChem (CID 71933405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).