1-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-4-yl)urea

C9H7ClFN5O — CID 24819058

IUPAC1-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-4-yl)urea
SMILESO=C(Nc1ccc(F)c(Cl)c1)Nn1cnnc1
InChIInChI=1S/C9H7ClFN5O/c10-7-3-6(1-2-8(7)11)14-9(17)15-16-4-12-13-5-16/h1-5H,(H2,14,15,17)
InChIKeyYXRQDOKFWLOPIV-UHFFFAOYSA-N
MW255.64 g/mol
LogP1.85
Rot. Bonds2

About 1-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-4-yl)urea

1-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-4-yl)urea (PubChem CID 24819058) has the molecular formula C9H7ClFN5O and a molecular weight of 255.64 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-4-yl)urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-4-yl)urea
PubChem CID24819058
Molecular FormulaC9H7ClFN5O
Molecular Weight255.64 g/mol
Exact Mass255.03
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-4-yl)urea
SMILESO=C(Nc1ccc(F)c(Cl)c1)Nn1cnnc1
InChIInChI=1S/C9H7ClFN5O/c10-7-3-6(1-2-8(7)11)14-9(17)15-16-4-12-13-5-16/h1-5H,(H2,14,15,17)
InChIKeyYXRQDOKFWLOPIV-UHFFFAOYSA-N
XLogP1.85
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.64
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-4-yl)urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-4-yl)urea (CID 24819058) is 1-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-4-yl)urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-4-yl)urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-4-yl)urea is O=C(Nc1ccc(F)c(Cl)c1)Nn1cnnc1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-4-yl)urea?
The InChIKey is YXRQDOKFWLOPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFN5O/c10-7-3-6(1-2-8(7)11)14-9(17)15-16-4-12-13-5-16/h1-5H,(H2,14,15,17).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-4-yl)urea?
1-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-4-yl)urea has a molecular weight of 255.64 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-4-yl)urea is sourced from PubChem (CID 24819058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).