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

C11H13N5O — CID 4885272

IUPAC1-ethyl-3-(5-phenyl-1H-1,2,4-triazol-3-yl)urea
SMILESCCNC(=O)Nc1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C11H13N5O/c1-2-12-11(17)14-10-13-9(15-16-10)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H3,12,13,14,15,16,17)
InChIKeyKJHFESGQLFQZNW-UHFFFAOYSA-N
MW231.26 g/mol
LogP1.61
Rot. Bonds3

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

1-ethyl-3-(5-phenyl-1H-1,2,4-triazol-3-yl)urea (PubChem CID 4885272) has the molecular formula C11H13N5O and a molecular weight of 231.26 g/mol. Its IUPAC name is 1-ethyl-3-(5-phenyl-1H-1,2,4-triazol-3-yl)urea.

Molecular Properties

Compound Name1-ethyl-3-(5-phenyl-1H-1,2,4-triazol-3-yl)urea
PubChem CID4885272
Molecular FormulaC11H13N5O
Molecular Weight231.26 g/mol
Exact Mass231.11
IUPAC Name1-ethyl-3-(5-phenyl-1H-1,2,4-triazol-3-yl)urea
SMILESCCNC(=O)Nc1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C11H13N5O/c1-2-12-11(17)14-10-13-9(15-16-10)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H3,12,13,14,15,16,17)
InChIKeyKJHFESGQLFQZNW-UHFFFAOYSA-N
XLogP1.61
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(5-phenyl-1H-1,2,4-triazol-3-yl)urea?
The IUPAC name of 1-ethyl-3-(5-phenyl-1H-1,2,4-triazol-3-yl)urea (CID 4885272) is 1-ethyl-3-(5-phenyl-1H-1,2,4-triazol-3-yl)urea.
What is the SMILES notation for 1-ethyl-3-(5-phenyl-1H-1,2,4-triazol-3-yl)urea?
The canonical SMILES for 1-ethyl-3-(5-phenyl-1H-1,2,4-triazol-3-yl)urea is CCNC(=O)Nc1n[nH]c(-c2ccccc2)n1.
What is the InChIKey of 1-ethyl-3-(5-phenyl-1H-1,2,4-triazol-3-yl)urea?
The InChIKey is KJHFESGQLFQZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O/c1-2-12-11(17)14-10-13-9(15-16-10)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H3,12,13,14,15,16,17).
What are the key properties of 1-ethyl-3-(5-phenyl-1H-1,2,4-triazol-3-yl)urea?
1-ethyl-3-(5-phenyl-1H-1,2,4-triazol-3-yl)urea has a molecular weight of 231.26 g/mol, XLogP of 1.61, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(5-phenyl-1H-1,2,4-triazol-3-yl)urea is sourced from PubChem (CID 4885272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).