[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methylphosphonic acid

C11H11BrClN4O4P — CID 170083159

IUPAC[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methylphosphonic acid
SMILESCc1ccc(NC(=O)c2nn(CP(=O)(O)O)nc2Br)c(Cl)c1
InChIInChI=1S/C11H11BrClN4O4P/c1-6-2-3-8(7(13)4-6)14-11(18)9-10(12)16-17(15-9)5-22(19,20)21/h2-4H,5H2,1H3,(H,14,18)(H2,19,20,21)
InChIKeyYADMNRBVJKPYLZ-UHFFFAOYSA-N
MW409.56 g/mol
LogP2.39
Rot. Bonds4

About [4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methylphosphonic acid

[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methylphosphonic acid (PubChem CID 170083159) has the molecular formula C11H11BrClN4O4P and a molecular weight of 409.56 g/mol. Its IUPAC name is [4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methylphosphonic acid.

Molecular Properties

Compound Name[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methylphosphonic acid
PubChem CID170083159
Molecular FormulaC11H11BrClN4O4P
Molecular Weight409.56 g/mol
Exact Mass407.94
IUPAC Name[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methylphosphonic acid
SMILESCc1ccc(NC(=O)c2nn(CP(=O)(O)O)nc2Br)c(Cl)c1
InChIInChI=1S/C11H11BrClN4O4P/c1-6-2-3-8(7(13)4-6)14-11(18)9-10(12)16-17(15-9)5-22(19,20)21/h2-4H,5H2,1H3,(H,14,18)(H2,19,20,21)
InChIKeyYADMNRBVJKPYLZ-UHFFFAOYSA-N
XLogP2.39
TPSA117.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methyl dihydrogen phosphate
CID 159197037
[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]phosphonic acid
CID 160904980
bis(4-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid);4-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid;bis(4-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid);4-[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid
CID 161051714
[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid
CID 157084742
1-[2-(4-bromoanilino)-2-oxoethyl]-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335107
1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate
CID 161268046
1-(3-bromophenyl)-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 60527351
3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 20866788
N-(2-chloro-4-methylphenyl)-2,5-dimethylbenzamide
CID 2549224
2-bromo-N-(2-chloro-4-methylphenyl)pyridine-3-carboxamide
CID 113255059
4-bromo-2-chloro-N-(2-chloro-4-methylphenyl)benzamide
CID 47299820
N-(2-chloro-4-methylphenyl)-4-(1-methyltetrazol-5-yl)benzamide
CID 23541012

Frequently Asked Questions

What is the IUPAC name of [4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methylphosphonic acid?
The IUPAC name of [4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methylphosphonic acid (CID 170083159) is [4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methylphosphonic acid.
What is the SMILES notation for [4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methylphosphonic acid?
The canonical SMILES for [4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methylphosphonic acid is Cc1ccc(NC(=O)c2nn(CP(=O)(O)O)nc2Br)c(Cl)c1.
What is the InChIKey of [4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methylphosphonic acid?
The InChIKey is YADMNRBVJKPYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClN4O4P/c1-6-2-3-8(7(13)4-6)14-11(18)9-10(12)16-17(15-9)5-22(19,20)21/h2-4H,5H2,1H3,(H,14,18)(H2,19,20,21).
What are the key properties of [4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methylphosphonic acid?
[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methylphosphonic acid has a molecular weight of 409.56 g/mol, XLogP of 2.39, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methylphosphonic acid is sourced from PubChem (CID 170083159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).