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

C9H9N5O — CID 736779

IUPAC1-phenyl-3-(1,2,4-triazol-4-yl)urea
SMILESO=C(Nc1ccccc1)Nn1cnnc1
InChIInChI=1S/C9H9N5O/c15-9(13-14-6-10-11-7-14)12-8-4-2-1-3-5-8/h1-7H,(H2,12,13,15)
InChIKeyDXOVRICRSZZUJR-UHFFFAOYSA-N
MW203.21 g/mol
LogP1.05
Rot. Bonds2

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

1-phenyl-3-(1,2,4-triazol-4-yl)urea (PubChem CID 736779) has the molecular formula C9H9N5O and a molecular weight of 203.21 g/mol. Its IUPAC name is 1-phenyl-3-(1,2,4-triazol-4-yl)urea.

Molecular Properties

Compound Name1-phenyl-3-(1,2,4-triazol-4-yl)urea
PubChem CID736779
Molecular FormulaC9H9N5O
Molecular Weight203.21 g/mol
Exact Mass203.08
IUPAC Name1-phenyl-3-(1,2,4-triazol-4-yl)urea
SMILESO=C(Nc1ccccc1)Nn1cnnc1
InChIInChI=1S/C9H9N5O/c15-9(13-14-6-10-11-7-14)12-8-4-2-1-3-5-8/h1-7H,(H2,12,13,15)
InChIKeyDXOVRICRSZZUJR-UHFFFAOYSA-N
XLogP1.05
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.21
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(1,2,4-triazol-4-yl)urea?
The IUPAC name of 1-phenyl-3-(1,2,4-triazol-4-yl)urea (CID 736779) is 1-phenyl-3-(1,2,4-triazol-4-yl)urea.
What is the SMILES notation for 1-phenyl-3-(1,2,4-triazol-4-yl)urea?
The canonical SMILES for 1-phenyl-3-(1,2,4-triazol-4-yl)urea is O=C(Nc1ccccc1)Nn1cnnc1.
What is the InChIKey of 1-phenyl-3-(1,2,4-triazol-4-yl)urea?
The InChIKey is DXOVRICRSZZUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O/c15-9(13-14-6-10-11-7-14)12-8-4-2-1-3-5-8/h1-7H,(H2,12,13,15).
What are the key properties of 1-phenyl-3-(1,2,4-triazol-4-yl)urea?
1-phenyl-3-(1,2,4-triazol-4-yl)urea has a molecular weight of 203.21 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(1,2,4-triazol-4-yl)urea is sourced from PubChem (CID 736779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).