1-(4-methylphenyl)benzotriazole-5-carboxamide

C14H12N4O — CID 100957312

IUPAC1-(4-methylphenyl)benzotriazole-5-carboxamide
SMILESCc1ccc(-n2nnc3cc(C(N)=O)ccc32)cc1
InChIInChI=1S/C14H12N4O/c1-9-2-5-11(6-3-9)18-13-7-4-10(14(15)19)8-12(13)16-17-18/h2-8H,1H3,(H2,15,19)
InChIKeyXUDFGRNJMJNQGU-UHFFFAOYSA-N
MW252.28 g/mol
LogP1.83
Rot. Bonds2

About 1-(4-methylphenyl)benzotriazole-5-carboxamide

1-(4-methylphenyl)benzotriazole-5-carboxamide (PubChem CID 100957312) has the molecular formula C14H12N4O and a molecular weight of 252.28 g/mol. Its IUPAC name is 1-(4-methylphenyl)benzotriazole-5-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)benzotriazole-5-carboxamide
PubChem CID100957312
Molecular FormulaC14H12N4O
Molecular Weight252.28 g/mol
Exact Mass252.10
IUPAC Name1-(4-methylphenyl)benzotriazole-5-carboxamide
SMILESCc1ccc(-n2nnc3cc(C(N)=O)ccc32)cc1
InChIInChI=1S/C14H12N4O/c1-9-2-5-11(6-3-9)18-13-7-4-10(14(15)19)8-12(13)16-17-18/h2-8H,1H3,(H2,15,19)
InChIKeyXUDFGRNJMJNQGU-UHFFFAOYSA-N
XLogP1.83
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-5-methylphenyl)benzotriazole-5-carboxylic acid
CID 107584130
1-(2-fluoro-4-methylphenyl)benzotriazole-5-carboxylic acid
CID 29077192
1-(3-methoxyphenyl)benzotriazole-5-carboxylic acid
CID 29077186
methyl 1-(3-chlorophenyl)benzotriazole-5-carboxylate
CID 163260865
[4-(benzotriazol-1-yl)phenyl]-cyclopropylmethanone
CID 155516115
1-cyclohexylbenzotriazole-5-carboxamide
CID 53015649
4-(4-cyano-5-methyltriazol-1-yl)benzamide
CID 82195267
3-[4-(dimethylamino)phenyl]benzotriazole-5-carboxylic acid
CID 82768971
1-(4-chlorophenyl)benzotriazol-5-ol
CID 69105798
1-(3-bromo-2-methylphenyl)benzotriazole-5-carboxylic acid
CID 107636448
3-(3-fluoro-5-methylphenyl)benzotriazole-5-carboxylic acid
CID 82784700
3-(3-chloro-4-methylphenyl)benzotriazole-5-carboxylic acid
CID 82783923

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)benzotriazole-5-carboxamide?
The IUPAC name of 1-(4-methylphenyl)benzotriazole-5-carboxamide (CID 100957312) is 1-(4-methylphenyl)benzotriazole-5-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)benzotriazole-5-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)benzotriazole-5-carboxamide is Cc1ccc(-n2nnc3cc(C(N)=O)ccc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)benzotriazole-5-carboxamide?
The InChIKey is XUDFGRNJMJNQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O/c1-9-2-5-11(6-3-9)18-13-7-4-10(14(15)19)8-12(13)16-17-18/h2-8H,1H3,(H2,15,19).
What are the key properties of 1-(4-methylphenyl)benzotriazole-5-carboxamide?
1-(4-methylphenyl)benzotriazole-5-carboxamide has a molecular weight of 252.28 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)benzotriazole-5-carboxamide is sourced from PubChem (CID 100957312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).