N-(3-phenyl-1H-1,2,4-triazol-5-yl)urea

C9H9N5O — CID 222304

IUPAC(5-phenyl-1H-1,2,4-triazol-3-yl)urea
SMILESC1=CC=C(C=C1)C2=NC(=NN2)NC(=O)N
InChIInChI=1S/C9H9N5O/c10-8(15)12-9-11-7(13-14-9)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14,15)
InChIKeyRUQGXFJIPMDCFD-UHFFFAOYSA-N
MW203.20 g/mol
LogP0.60
Rot. Bonds2

About N-(3-phenyl-1H-1,2,4-triazol-5-yl)urea

N-(3-phenyl-1H-1,2,4-triazol-5-yl)urea (PubChem CID 222304) has the molecular formula C9H9N5O and a molecular weight of 203.20 g/mol. Its IUPAC name is (5-phenyl-1H-1,2,4-triazol-3-yl)urea.

Molecular Properties

Compound NameN-(3-phenyl-1H-1,2,4-triazol-5-yl)urea
PubChem CID222304
Molecular FormulaC9H9N5O
Molecular Weight203.20 g/mol
Exact Mass203.08
IUPAC Name(5-phenyl-1H-1,2,4-triazol-3-yl)urea
SMILESC1=CC=C(C=C1)C2=NC(=NN2)NC(=O)N
InChIInChI=1S/C9H9N5O/c10-8(15)12-9-11-7(13-14-9)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14,15)
InChIKeyRUQGXFJIPMDCFD-UHFFFAOYSA-N
XLogP0.60
TPSA96.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity229

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-phenyl-1H-1,2,4-triazol-5-yl)urea?
The IUPAC name of N-(3-phenyl-1H-1,2,4-triazol-5-yl)urea (CID 222304) is (5-phenyl-1H-1,2,4-triazol-3-yl)urea.
What is the SMILES notation for N-(3-phenyl-1H-1,2,4-triazol-5-yl)urea?
The canonical SMILES for N-(3-phenyl-1H-1,2,4-triazol-5-yl)urea is C1=CC=C(C=C1)C2=NC(=NN2)NC(=O)N.
What is the InChIKey of N-(3-phenyl-1H-1,2,4-triazol-5-yl)urea?
The InChIKey is RUQGXFJIPMDCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O/c10-8(15)12-9-11-7(13-14-9)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14,15).
What are the key properties of N-(3-phenyl-1H-1,2,4-triazol-5-yl)urea?
N-(3-phenyl-1H-1,2,4-triazol-5-yl)urea has a molecular weight of 203.20 g/mol, XLogP of 0.60, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenyl-1H-1,2,4-triazol-5-yl)urea is sourced from PubChem (CID 222304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).