potassium (2-chloro-4-fluorophenyl)-(2H-triazole-4-carbonyl)azanide

C9H5ClFKN4O — CID 25073198

IUPACpotassium (2-chloro-4-fluorophenyl)-(2H-triazole-4-carbonyl)azanide
SMILESO=C([N-]c1ccc(F)cc1Cl)c1cn[nH]n1.[K+]
InChIInChI=1S/C9H6ClFN4O.K/c10-6-3-5(11)1-2-7(6)13-9(16)8-4-12-15-14-8;/h1-4H,(H2,12,13,14,15,16);/q;+1/p-1
InChIKeyOPVDWIMYBRCSMR-UHFFFAOYSA-M
MW278.72 g/mol
LogP-0.55
Rot. Bonds2

About potassium (2-chloro-4-fluorophenyl)-(2H-triazole-4-carbonyl)azanide

potassium (2-chloro-4-fluorophenyl)-(2H-triazole-4-carbonyl)azanide (PubChem CID 25073198) has the molecular formula C9H5ClFKN4O and a molecular weight of 278.72 g/mol. Its IUPAC name is potassium (2-chloro-4-fluorophenyl)-(2H-triazole-4-carbonyl)azanide.

Molecular Properties

Compound Namepotassium (2-chloro-4-fluorophenyl)-(2H-triazole-4-carbonyl)azanide
PubChem CID25073198
Molecular FormulaC9H5ClFKN4O
Molecular Weight278.72 g/mol
Exact Mass277.98
IUPAC Namepotassium (2-chloro-4-fluorophenyl)-(2H-triazole-4-carbonyl)azanide
SMILESO=C([N-]c1ccc(F)cc1Cl)c1cn[nH]n1.[K+]
InChIInChI=1S/C9H6ClFN4O.K/c10-6-3-5(11)1-2-7(6)13-9(16)8-4-12-15-14-8;/h1-4H,(H2,12,13,14,15,16);/q;+1/p-1
InChIKeyOPVDWIMYBRCSMR-UHFFFAOYSA-M
XLogP-0.55
TPSA72.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.72
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of potassium (2-chloro-4-fluorophenyl)-(2H-triazole-4-carbonyl)azanide?
The IUPAC name of potassium (2-chloro-4-fluorophenyl)-(2H-triazole-4-carbonyl)azanide (CID 25073198) is potassium (2-chloro-4-fluorophenyl)-(2H-triazole-4-carbonyl)azanide.
What is the SMILES notation for potassium (2-chloro-4-fluorophenyl)-(2H-triazole-4-carbonyl)azanide?
The canonical SMILES for potassium (2-chloro-4-fluorophenyl)-(2H-triazole-4-carbonyl)azanide is O=C([N-]c1ccc(F)cc1Cl)c1cn[nH]n1.[K+].
What is the InChIKey of potassium (2-chloro-4-fluorophenyl)-(2H-triazole-4-carbonyl)azanide?
The InChIKey is OPVDWIMYBRCSMR-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6ClFN4O.K/c10-6-3-5(11)1-2-7(6)13-9(16)8-4-12-15-14-8;/h1-4H,(H2,12,13,14,15,16);/q;+1/p-1.
What are the key properties of potassium (2-chloro-4-fluorophenyl)-(2H-triazole-4-carbonyl)azanide?
potassium (2-chloro-4-fluorophenyl)-(2H-triazole-4-carbonyl)azanide has a molecular weight of 278.72 g/mol, XLogP of -0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2-chloro-4-fluorophenyl)-(2H-triazole-4-carbonyl)azanide is sourced from PubChem (CID 25073198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).