[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]phosphonic acid

C10H9ClFN4O4P — CID 160904980

IUPAC[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]phosphonic acid
SMILESCc1ccc(NC(=O)c2nn(P(=O)(O)O)nc2F)c(Cl)c1
InChIInChI=1S/C10H9ClFN4O4P/c1-5-2-3-7(6(11)4-5)13-10(17)8-9(12)15-16(14-8)21(18,19)20/h2-4H,1H3,(H,13,17)(H2,18,19,20)
InChIKeyAOSUKAJOVUWIHG-UHFFFAOYSA-N
MW334.63 g/mol
LogP1.57
Rot. Bonds3

About [4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]phosphonic acid

[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]phosphonic acid (PubChem CID 160904980) has the molecular formula C10H9ClFN4O4P and a molecular weight of 334.63 g/mol. Its IUPAC name is [4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]phosphonic acid.

Molecular Properties

Compound Name[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]phosphonic acid
PubChem CID160904980
Molecular FormulaC10H9ClFN4O4P
Molecular Weight334.63 g/mol
Exact Mass334.00
IUPAC Name[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]phosphonic acid
SMILESCc1ccc(NC(=O)c2nn(P(=O)(O)O)nc2F)c(Cl)c1
InChIInChI=1S/C10H9ClFN4O4P/c1-5-2-3-7(6(11)4-5)13-10(17)8-9(12)15-16(14-8)21(18,19)20/h2-4H,1H3,(H,13,17)(H2,18,19,20)
InChIKeyAOSUKAJOVUWIHG-UHFFFAOYSA-N
XLogP1.57
TPSA117.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.63
LogP ≤ 51.57
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-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid
CID 157084742
[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methylphosphonic acid
CID 170083159
[4-chloro-5-[(2,4-difluorophenyl)carbamoyl]triazol-2-yl]phosphonic acid
CID 154649889
1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethyl dihydrogen phosphate
CID 161268046
3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 20866788
4-amino-N-(2-chloro-4-methylphenyl)-1,2,5-oxadiazole-3-carboxamide
CID 62687766
N-(2-chloro-4-methylphenyl)-2,3-difluorobenzamide
CID 62650999
N-(2-chloro-4-methylphenyl)-2,4-dimethylbenzamide
CID 2557643
N-(2-chloro-4-methylphenyl)-2,5-dimethylbenzamide
CID 2549224
4-bromo-2-chloro-N-(2-chloro-4-methylphenyl)benzamide
CID 47299820
N-(2-chloro-4-methylphenyl)-2-methylbenzamide
CID 2540447

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]phosphonic acid?
The IUPAC name of [4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]phosphonic acid (CID 160904980) is [4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]phosphonic acid.
What is the SMILES notation for [4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]phosphonic acid?
The canonical SMILES for [4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]phosphonic acid is Cc1ccc(NC(=O)c2nn(P(=O)(O)O)nc2F)c(Cl)c1.
What is the InChIKey of [4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]phosphonic acid?
The InChIKey is AOSUKAJOVUWIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFN4O4P/c1-5-2-3-7(6(11)4-5)13-10(17)8-9(12)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-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]phosphonic acid?
[4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]phosphonic acid has a molecular weight of 334.63 g/mol, XLogP of 1.57, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]phosphonic acid is sourced from PubChem (CID 160904980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).