[4-chloro-5-[(2,4-difluorophenyl)carbamoyl]triazol-2-yl]phosphonic acid

C9H6ClF2N4O4P — CID 154649889

IUPAC[4-chloro-5-[(2,4-difluorophenyl)carbamoyl]triazol-2-yl]phosphonic acid
SMILESO=C(Nc1ccc(F)cc1F)c1nn(P(=O)(O)O)nc1Cl
InChIInChI=1S/C9H6ClF2N4O4P/c10-8-7(14-16(15-8)21(18,19)20)9(17)13-6-2-1-4(11)3-5(6)12/h1-3H,(H,13,17)(H2,18,19,20)
InChIKeyLBFOUTYLLQHUKT-UHFFFAOYSA-N
MW338.59 g/mol
LogP1.40
Rot. Bonds3

About [4-chloro-5-[(2,4-difluorophenyl)carbamoyl]triazol-2-yl]phosphonic acid

[4-chloro-5-[(2,4-difluorophenyl)carbamoyl]triazol-2-yl]phosphonic acid (PubChem CID 154649889) has the molecular formula C9H6ClF2N4O4P and a molecular weight of 338.59 g/mol. Its IUPAC name is [4-chloro-5-[(2,4-difluorophenyl)carbamoyl]triazol-2-yl]phosphonic acid.

Molecular Properties

Compound Name[4-chloro-5-[(2,4-difluorophenyl)carbamoyl]triazol-2-yl]phosphonic acid
PubChem CID154649889
Molecular FormulaC9H6ClF2N4O4P
Molecular Weight338.59 g/mol
Exact Mass337.98
IUPAC Name[4-chloro-5-[(2,4-difluorophenyl)carbamoyl]triazol-2-yl]phosphonic acid
SMILESO=C(Nc1ccc(F)cc1F)c1nn(P(=O)(O)O)nc1Cl
InChIInChI=1S/C9H6ClF2N4O4P/c10-8-7(14-16(15-8)21(18,19)20)9(17)13-6-2-1-4(11)3-5(6)12/h1-3H,(H,13,17)(H2,18,19,20)
InChIKeyLBFOUTYLLQHUKT-UHFFFAOYSA-N
XLogP1.40
TPSA117.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.59
LogP ≤ 51.40
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-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]phosphonic acid
CID 157084742
2-chloro-N-(2,4-difluorophenyl)furan-3-carboxamide
CID 106685284
2,6-dichloro-N-(2,4-difluorophenyl)pyridine-4-carboxamide
CID 26722050
N-(2,4-difluorophenyl)-2,5-dimethylpyrazole-3-carboxamide
CID 110685919
1-N,4-N-bis(2,4-difluorophenyl)benzene-1,4-dicarboxamide
CID 3596826
1-[4-bromo-3-chloro-5-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate
CID 154649883
N-(2,4-difluorophenyl)-6-hydrazinylpyridazine-3-carboxamide
CID 62247776
N-(4-chloro-2-fluorophenyl)-2,4-difluorobenzamide
CID 2572466
1-[5-chloro-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate
CID 154649932
N-(2,4-difluorophenyl)-1,3-oxazole-4-carboxamide
CID 91156888
1-[3-chloro-5-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate
CID 154650000
[4-[(2,4-difluorophenyl)carbamoyl]triazol-2-yl]methyl dihydrogen phosphate
CID 154650017

Frequently Asked Questions

What is the IUPAC name of [4-chloro-5-[(2,4-difluorophenyl)carbamoyl]triazol-2-yl]phosphonic acid?
The IUPAC name of [4-chloro-5-[(2,4-difluorophenyl)carbamoyl]triazol-2-yl]phosphonic acid (CID 154649889) is [4-chloro-5-[(2,4-difluorophenyl)carbamoyl]triazol-2-yl]phosphonic acid.
What is the SMILES notation for [4-chloro-5-[(2,4-difluorophenyl)carbamoyl]triazol-2-yl]phosphonic acid?
The canonical SMILES for [4-chloro-5-[(2,4-difluorophenyl)carbamoyl]triazol-2-yl]phosphonic acid is O=C(Nc1ccc(F)cc1F)c1nn(P(=O)(O)O)nc1Cl.
What is the InChIKey of [4-chloro-5-[(2,4-difluorophenyl)carbamoyl]triazol-2-yl]phosphonic acid?
The InChIKey is LBFOUTYLLQHUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF2N4O4P/c10-8-7(14-16(15-8)21(18,19)20)9(17)13-6-2-1-4(11)3-5(6)12/h1-3H,(H,13,17)(H2,18,19,20).
What are the key properties of [4-chloro-5-[(2,4-difluorophenyl)carbamoyl]triazol-2-yl]phosphonic acid?
[4-chloro-5-[(2,4-difluorophenyl)carbamoyl]triazol-2-yl]phosphonic acid has a molecular weight of 338.59 g/mol, XLogP of 1.40, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-5-[(2,4-difluorophenyl)carbamoyl]triazol-2-yl]phosphonic acid is sourced from PubChem (CID 154649889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).