2-chloro-5-iodo-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide

C21H16ClIN4O2 — CID 1345445

IUPAC2-chloro-5-iodo-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
SMILESCOc1ccc(-n2nc3cc(C)c(NC(=O)c4cc(I)ccc4Cl)cc3n2)cc1
InChIInChI=1S/C21H16ClIN4O2/c1-12-9-19-20(26-27(25-19)14-4-6-15(29-2)7-5-14)11-18(12)24-21(28)16-10-13(23)3-8-17(16)22/h3-11H,1-2H3,(H,24,28)
InChIKeyMGGHTHLZXLWHAC-UHFFFAOYSA-N
MW518.74 g/mol
LogP5.25
Rot. Bonds4

About 2-chloro-5-iodo-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide

2-chloro-5-iodo-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide (PubChem CID 1345445) has the molecular formula C21H16ClIN4O2 and a molecular weight of 518.74 g/mol. Its IUPAC name is 2-chloro-5-iodo-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide.

Molecular Properties

Compound Name2-chloro-5-iodo-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
PubChem CID1345445
Molecular FormulaC21H16ClIN4O2
Molecular Weight518.74 g/mol
Exact Mass518.00
IUPAC Name2-chloro-5-iodo-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
SMILESCOc1ccc(-n2nc3cc(C)c(NC(=O)c4cc(I)ccc4Cl)cc3n2)cc1
InChIInChI=1S/C21H16ClIN4O2/c1-12-9-19-20(26-27(25-19)14-4-6-15(29-2)7-5-14)11-18(12)24-21(28)16-10-13(23)3-8-17(16)22/h3-11H,1-2H3,(H,24,28)
InChIKeyMGGHTHLZXLWHAC-UHFFFAOYSA-N
XLogP5.25
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.74
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methylbenzamide
CID 2889295
N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3,4-dimethylbenzamide
CID 1316133
3-methoxy-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 1204224
3,5-diethoxy-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 1365245
4-ethyl-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 17018365
3-methoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)naphthalene-2-carboxamide
CID 1345807
2-(4-chlorophenoxy)-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]acetamide
CID 4517152
N-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]-2-iodobenzamide
CID 1336482
4-[(2R)-butan-2-yl]oxy-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 29094105
2-bromo-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 1336213
4-methoxy-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 17104704
N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-2-phenoxyacetamide
CID 1004471

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-iodo-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide?
The IUPAC name of 2-chloro-5-iodo-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide (CID 1345445) is 2-chloro-5-iodo-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide.
What is the SMILES notation for 2-chloro-5-iodo-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide?
The canonical SMILES for 2-chloro-5-iodo-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide is COc1ccc(-n2nc3cc(C)c(NC(=O)c4cc(I)ccc4Cl)cc3n2)cc1.
What is the InChIKey of 2-chloro-5-iodo-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide?
The InChIKey is MGGHTHLZXLWHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClIN4O2/c1-12-9-19-20(26-27(25-19)14-4-6-15(29-2)7-5-14)11-18(12)24-21(28)16-10-13(23)3-8-17(16)22/h3-11H,1-2H3,(H,24,28).
What are the key properties of 2-chloro-5-iodo-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide?
2-chloro-5-iodo-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide has a molecular weight of 518.74 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-iodo-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide is sourced from PubChem (CID 1345445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).