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

C9H8FN5O — CID 4243596

IUPAC1-(4-fluorophenyl)-3-(1,2,4-triazol-4-yl)urea
SMILESO=C(Nc1ccc(F)cc1)Nn1cnnc1
InChIInChI=1S/C9H8FN5O/c10-7-1-3-8(4-2-7)13-9(16)14-15-5-11-12-6-15/h1-6H,(H2,13,14,16)
InChIKeyMTBMJVVUOBBHQF-UHFFFAOYSA-N
MW221.20 g/mol
LogP1.19
Rot. Bonds2

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

1-(4-fluorophenyl)-3-(1,2,4-triazol-4-yl)urea (PubChem CID 4243596) has the molecular formula C9H8FN5O and a molecular weight of 221.20 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(1,2,4-triazol-4-yl)urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(1,2,4-triazol-4-yl)urea
PubChem CID4243596
Molecular FormulaC9H8FN5O
Molecular Weight221.20 g/mol
Exact Mass221.07
IUPAC Name1-(4-fluorophenyl)-3-(1,2,4-triazol-4-yl)urea
SMILESO=C(Nc1ccc(F)cc1)Nn1cnnc1
InChIInChI=1S/C9H8FN5O/c10-7-1-3-8(4-2-7)13-9(16)14-15-5-11-12-6-15/h1-6H,(H2,13,14,16)
InChIKeyMTBMJVVUOBBHQF-UHFFFAOYSA-N
XLogP1.19
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.20
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(1,2,4-triazol-4-yl)urea?
The IUPAC name of 1-(4-fluorophenyl)-3-(1,2,4-triazol-4-yl)urea (CID 4243596) is 1-(4-fluorophenyl)-3-(1,2,4-triazol-4-yl)urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(1,2,4-triazol-4-yl)urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-(1,2,4-triazol-4-yl)urea is O=C(Nc1ccc(F)cc1)Nn1cnnc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(1,2,4-triazol-4-yl)urea?
The InChIKey is MTBMJVVUOBBHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN5O/c10-7-1-3-8(4-2-7)13-9(16)14-15-5-11-12-6-15/h1-6H,(H2,13,14,16).
What are the key properties of 1-(4-fluorophenyl)-3-(1,2,4-triazol-4-yl)urea?
1-(4-fluorophenyl)-3-(1,2,4-triazol-4-yl)urea has a molecular weight of 221.20 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(1,2,4-triazol-4-yl)urea is sourced from PubChem (CID 4243596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).