1-methyl-N-(1-thiophen-2-ylbutyl)benzotriazole-5-carboxamide

C16H18N4OS — CID 56753214

IUPAC1-methyl-N-(1-thiophen-2-ylbutyl)benzotriazole-5-carboxamide
SMILESCCCC(NC(=O)c1ccc2c(c1)nnn2C)c1cccs1
InChIInChI=1S/C16H18N4OS/c1-3-5-12(15-6-4-9-22-15)17-16(21)11-7-8-14-13(10-11)18-19-20(14)2/h4,6-10,12H,3,5H2,1-2H3,(H,17,21)
InChIKeyCHBGAAFJNBXUDC-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.30
Rot. Bonds5

About 1-methyl-N-(1-thiophen-2-ylbutyl)benzotriazole-5-carboxamide

1-methyl-N-(1-thiophen-2-ylbutyl)benzotriazole-5-carboxamide (PubChem CID 56753214) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-methyl-N-(1-thiophen-2-ylbutyl)benzotriazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-N-(1-thiophen-2-ylbutyl)benzotriazole-5-carboxamide
PubChem CID56753214
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name1-methyl-N-(1-thiophen-2-ylbutyl)benzotriazole-5-carboxamide
SMILESCCCC(NC(=O)c1ccc2c(c1)nnn2C)c1cccs1
InChIInChI=1S/C16H18N4OS/c1-3-5-12(15-6-4-9-22-15)17-16(21)11-7-8-14-13(10-11)18-19-20(14)2/h4,6-10,12H,3,5H2,1-2H3,(H,17,21)
InChIKeyCHBGAAFJNBXUDC-UHFFFAOYSA-N
XLogP3.30
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1-methyl-6-oxopyridazin-3-yl)-N-[(1S)-1-thiophen-2-ylbutyl]benzamide
CID 125439641
6-bromo-N-(1-thiophen-2-ylbutyl)pyridine-3-carboxamide
CID 66464915
6-oxo-N-(1-thiophen-2-ylbutyl)-1H-pyridine-3-carboxamide
CID 61381400
2-[(1-methylbenzotriazole-5-carbonyl)amino]butanoic acid
CID 119223248
4-(methylamino)-N-(1-thiophen-2-ylbutyl)benzamide
CID 62173495
N-(1-thiophen-2-ylbutyl)-1H-indazole-6-carboxamide
CID 62907370
4-(1-methyl-6-oxo-3-pyridinyl)-N-(1-thiophen-2-ylbutyl)benzamide
CID 178026796
N-butyl-1-methylbenzotriazole-5-carboxamide
CID 71933405
5,6-dichloro-N-(1-thiophen-2-ylbutyl)pyridine-3-carboxamide
CID 61381170
3-(3,4-dimethoxyphenyl)-3-[(1-methylbenzotriazole-5-carbonyl)amino]propanoic acid
CID 119135696
6-amino-N-(1-thiophen-2-ylbutyl)pyridazine-3-carboxamide
CID 62161925
N-[(1R)-3-hydroxy-1-thiophen-2-ylpropyl]-2,5-dimethylpyrazole-3-carboxamide
CID 97247908

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(1-thiophen-2-ylbutyl)benzotriazole-5-carboxamide?
The IUPAC name of 1-methyl-N-(1-thiophen-2-ylbutyl)benzotriazole-5-carboxamide (CID 56753214) is 1-methyl-N-(1-thiophen-2-ylbutyl)benzotriazole-5-carboxamide.
What is the SMILES notation for 1-methyl-N-(1-thiophen-2-ylbutyl)benzotriazole-5-carboxamide?
The canonical SMILES for 1-methyl-N-(1-thiophen-2-ylbutyl)benzotriazole-5-carboxamide is CCCC(NC(=O)c1ccc2c(c1)nnn2C)c1cccs1.
What is the InChIKey of 1-methyl-N-(1-thiophen-2-ylbutyl)benzotriazole-5-carboxamide?
The InChIKey is CHBGAAFJNBXUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-3-5-12(15-6-4-9-22-15)17-16(21)11-7-8-14-13(10-11)18-19-20(14)2/h4,6-10,12H,3,5H2,1-2H3,(H,17,21).
What are the key properties of 1-methyl-N-(1-thiophen-2-ylbutyl)benzotriazole-5-carboxamide?
1-methyl-N-(1-thiophen-2-ylbutyl)benzotriazole-5-carboxamide has a molecular weight of 314.41 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(1-thiophen-2-ylbutyl)benzotriazole-5-carboxamide is sourced from PubChem (CID 56753214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).