[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid

C10H9BrFN4O4P — CID 157084742

IUPAC[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid
SMILESCc1ccc(NC(=O)c2nn(P(=O)(O)O)nc2Br)c(F)c1
InChIInChI=1S/C10H9BrFN4O4P/c1-5-2-3-7(6(12)4-5)13-10(17)8-9(11)15-16(14-8)21(18,19)20/h2-4H,1H3,(H,13,17)(H2,18,19,20)
InChIKeyFHRMUTHDCYKQHB-UHFFFAOYSA-N
MW379.08 g/mol
LogP1.68
Rot. Bonds3

About [4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid

[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid (PubChem CID 157084742) has the molecular formula C10H9BrFN4O4P and a molecular weight of 379.08 g/mol. Its IUPAC name is [4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid.

Molecular Properties

Compound Name[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid
PubChem CID157084742
Molecular FormulaC10H9BrFN4O4P
Molecular Weight379.08 g/mol
Exact Mass377.95
IUPAC Name[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid
SMILESCc1ccc(NC(=O)c2nn(P(=O)(O)O)nc2Br)c(F)c1
InChIInChI=1S/C10H9BrFN4O4P/c1-5-2-3-7(6(12)4-5)13-10(17)8-9(11)15-16(14-8)21(18,19)20/h2-4H,1H3,(H,13,17)(H2,18,19,20)
InChIKeyFHRMUTHDCYKQHB-UHFFFAOYSA-N
XLogP1.68
TPSA117.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.08
LogP ≤ 51.68
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]phosphonic acid
CID 160904980
[4-chloro-5-[(2,4-difluorophenyl)carbamoyl]triazol-2-yl]phosphonic acid
CID 154649889
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
5-amino-N-(2-fluoro-4-methylphenyl)-1-methylpyrazole-3-carboxamide
CID 122171424
N-(2-fluoro-4-methylphenyl)-1-methylindazole-3-carboxamide
CID 71794697
[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methylphosphonic acid
CID 170083159
3-bromo-4-chloro-N-(2-fluoro-4-methylphenyl)benzamide
CID 103841501
N-(2-fluoro-4-methylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 17404340
2-bromo-N-(4-chloro-2-fluorophenyl)-5-methylbenzamide
CID 80948575
5-bromo-N-(2-fluoro-4-methylphenyl)thiophene-3-carboxamide
CID 43424569
N-(2-fluoro-4-methylphenyl)-2-hydroxy-4-methylbenzamide
CID 28881726
3-amino-4-bromo-N-(2-fluoro-4-methylphenyl)benzamide
CID 61093746

Frequently Asked Questions

What is the IUPAC name of [4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid?
The IUPAC name of [4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid (CID 157084742) is [4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid.
What is the SMILES notation for [4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid?
The canonical SMILES for [4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid is Cc1ccc(NC(=O)c2nn(P(=O)(O)O)nc2Br)c(F)c1.
What is the InChIKey of [4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid?
The InChIKey is FHRMUTHDCYKQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFN4O4P/c1-5-2-3-7(6(12)4-5)13-10(17)8-9(11)15-16(14-8)21(18,19)20/h2-4H,1H3,(H,13,17)(H2,18,19,20).
What are the key properties of [4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid?
[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid has a molecular weight of 379.08 g/mol, XLogP of 1.68, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid is sourced from PubChem (CID 157084742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).