2-iodo-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]benzamide

C21H17IN4O — CID 1370817

IUPAC2-iodo-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]benzamide
SMILESCc1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4I)cc3n2)cc1
InChIInChI=1S/C21H17IN4O/c1-13-7-9-15(10-8-13)26-24-19-11-14(2)18(12-20(19)25-26)23-21(27)16-5-3-4-6-17(16)22/h3-12H,1-2H3,(H,23,27)
InChIKeyIWLSHLPVYOEHGP-UHFFFAOYSA-N
MW468.30 g/mol
LogP4.89
Rot. Bonds3

About 2-iodo-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]benzamide

2-iodo-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]benzamide (PubChem CID 1370817) has the molecular formula C21H17IN4O and a molecular weight of 468.30 g/mol. Its IUPAC name is 2-iodo-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]benzamide.

Molecular Properties

Compound Name2-iodo-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]benzamide
PubChem CID1370817
Molecular FormulaC21H17IN4O
Molecular Weight468.30 g/mol
Exact Mass468.04
IUPAC Name2-iodo-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]benzamide
SMILESCc1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4I)cc3n2)cc1
InChIInChI=1S/C21H17IN4O/c1-13-7-9-15(10-8-13)26-24-19-11-14(2)18(12-20(19)25-26)23-21(27)16-5-3-4-6-17(16)22/h3-12H,1-2H3,(H,23,27)
InChIKeyIWLSHLPVYOEHGP-UHFFFAOYSA-N
XLogP4.89
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.30
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]-2-iodobenzamide
CID 1336482
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-iodobenzamide
CID 21167882
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-methylbenzamide
CID 2957047
4-cyano-2-fluoro-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]benzamide
CID 17131998
2-bromo-N-[6-chloro-2-(4-methylphenyl)benzotriazol-5-yl]benzamide
CID 1278555
N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methylbenzamide
CID 2889295
3-methoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)naphthalene-2-carboxamide
CID 1345807
2-iodo-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]benzamide
CID 1493062
2-iodo-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide
CID 17220026
N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-2,4-dimethylbenzamide
CID 2067619
N-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]-3,5-dimethylbenzamide
CID 19630185
N-(6-chloro-2-phenylbenzotriazol-5-yl)-2,4-dimethylbenzamide
CID 1397277

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]benzamide?
The IUPAC name of 2-iodo-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]benzamide (CID 1370817) is 2-iodo-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]benzamide.
What is the SMILES notation for 2-iodo-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]benzamide?
The canonical SMILES for 2-iodo-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]benzamide is Cc1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4I)cc3n2)cc1.
What is the InChIKey of 2-iodo-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]benzamide?
The InChIKey is IWLSHLPVYOEHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17IN4O/c1-13-7-9-15(10-8-13)26-24-19-11-14(2)18(12-20(19)25-26)23-21(27)16-5-3-4-6-17(16)22/h3-12H,1-2H3,(H,23,27).
What are the key properties of 2-iodo-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]benzamide?
2-iodo-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]benzamide has a molecular weight of 468.30 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]benzamide is sourced from PubChem (CID 1370817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).