N-(5-chloro-2-methylphenyl)-1-ethylbenzotriazole-5-carboxamide

C16H15ClN4O — CID 4794261

IUPACN-(5-chloro-2-methylphenyl)-1-ethylbenzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)Nc3cc(Cl)ccc3C)ccc21
InChIInChI=1S/C16H15ClN4O/c1-3-21-15-7-5-11(8-14(15)19-20-21)16(22)18-13-9-12(17)6-4-10(13)2/h4-9H,3H2,1-2H3,(H,18,22)
InChIKeyIAKUIPWIRCREIF-UHFFFAOYSA-N
MW314.78 g/mol
LogP3.67
Rot. Bonds3

About N-(5-chloro-2-methylphenyl)-1-ethylbenzotriazole-5-carboxamide

N-(5-chloro-2-methylphenyl)-1-ethylbenzotriazole-5-carboxamide (PubChem CID 4794261) has the molecular formula C16H15ClN4O and a molecular weight of 314.78 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-1-ethylbenzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-1-ethylbenzotriazole-5-carboxamide
PubChem CID4794261
Molecular FormulaC16H15ClN4O
Molecular Weight314.78 g/mol
Exact Mass314.09
IUPAC NameN-(5-chloro-2-methylphenyl)-1-ethylbenzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)Nc3cc(Cl)ccc3C)ccc21
InChIInChI=1S/C16H15ClN4O/c1-3-21-15-7-5-11(8-14(15)19-20-21)16(22)18-13-9-12(17)6-4-10(13)2/h4-9H,3H2,1-2H3,(H,18,22)
InChIKeyIAKUIPWIRCREIF-UHFFFAOYSA-N
XLogP3.67
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.78
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Chlorobenzoyl)-1H-benzotriazole
CID 746939
2-(Benzotriazol-1-yl)-1-(4-chlorophenyl)ethanone
CID 677475
1-methyl-N-phenyl-1H-benzotriazole-5-carboxamide
CID 900745
1-Methyl-1H-benzotriazole-5-carboxylic acid (2-fluoro-phenyl)-amide
CID 1088543
1-(4-Chloro-phenyl)-2-[4-(5-methyl-benzotriazol-1-yl)-piperidin-1-yl]-ethanone
CID 644473
N-(tert-butyl)-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide
CID 644913
N-cyclohexyl-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide
CID 900740
1-methyl-N-(4-methylphenyl)-1H-1,2,3-benzotriazole-5-carboxamide
CID 900757
N-[2-(1-cyclohexen-1-yl)ethyl]-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide
CID 977104
N-Cyclopropyl-1-methyl-1H-benzo[d][1,2,3]triazole-5-carboxamide
CID 1088541
1-methyl-N-(2-naphthalenyl)-5-benzotriazolecarboxamide
CID 1088568
Benzo[1,2,5]thiadiazole-5-carboxylic acid [3-chloro-2-(4-ethyl-piperazin-1-yl)-phenyl]-amide
CID 2031434

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-1-ethylbenzotriazole-5-carboxamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-1-ethylbenzotriazole-5-carboxamide (CID 4794261) is N-(5-chloro-2-methylphenyl)-1-ethylbenzotriazole-5-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-1-ethylbenzotriazole-5-carboxamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-1-ethylbenzotriazole-5-carboxamide is CCn1nnc2cc(C(=O)Nc3cc(Cl)ccc3C)ccc21.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-1-ethylbenzotriazole-5-carboxamide?
The InChIKey is IAKUIPWIRCREIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O/c1-3-21-15-7-5-11(8-14(15)19-20-21)16(22)18-13-9-12(17)6-4-10(13)2/h4-9H,3H2,1-2H3,(H,18,22).
What are the key properties of N-(5-chloro-2-methylphenyl)-1-ethylbenzotriazole-5-carboxamide?
N-(5-chloro-2-methylphenyl)-1-ethylbenzotriazole-5-carboxamide has a molecular weight of 314.78 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-1-ethylbenzotriazole-5-carboxamide is sourced from PubChem (CID 4794261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).