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

C17H16ClN5O — CID 57096424

IUPAC1-(2-chlorophenyl)-1-(5-ethyl-2-phenyl-1,2,4-triazol-3-yl)urea
SMILESCCc1nc(N(C(N)=O)c2ccccc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C17H16ClN5O/c1-2-15-20-17(23(21-15)12-8-4-3-5-9-12)22(16(19)24)14-11-7-6-10-13(14)18/h3-11H,2H2,1H3,(H2,19,24)
InChIKeyAFSUVYBXTCJOKF-UHFFFAOYSA-N
MW341.80 g/mol
LogP3.70
Rot. Bonds4

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

1-(2-chlorophenyl)-1-(5-ethyl-2-phenyl-1,2,4-triazol-3-yl)urea (PubChem CID 57096424) has the molecular formula C17H16ClN5O and a molecular weight of 341.80 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-1-(5-ethyl-2-phenyl-1,2,4-triazol-3-yl)urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-1-(5-ethyl-2-phenyl-1,2,4-triazol-3-yl)urea
PubChem CID57096424
Molecular FormulaC17H16ClN5O
Molecular Weight341.80 g/mol
Exact Mass341.10
IUPAC Name1-(2-chlorophenyl)-1-(5-ethyl-2-phenyl-1,2,4-triazol-3-yl)urea
SMILESCCc1nc(N(C(N)=O)c2ccccc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C17H16ClN5O/c1-2-15-20-17(23(21-15)12-8-4-3-5-9-12)22(16(19)24)14-11-7-6-10-13(14)18/h3-11H,2H2,1H3,(H2,19,24)
InChIKeyAFSUVYBXTCJOKF-UHFFFAOYSA-N
XLogP3.70
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-1-(5-ethyl-2-phenyl-1,2,4-triazol-3-yl)urea?
The IUPAC name of 1-(2-chlorophenyl)-1-(5-ethyl-2-phenyl-1,2,4-triazol-3-yl)urea (CID 57096424) is 1-(2-chlorophenyl)-1-(5-ethyl-2-phenyl-1,2,4-triazol-3-yl)urea.
What is the SMILES notation for 1-(2-chlorophenyl)-1-(5-ethyl-2-phenyl-1,2,4-triazol-3-yl)urea?
The canonical SMILES for 1-(2-chlorophenyl)-1-(5-ethyl-2-phenyl-1,2,4-triazol-3-yl)urea is CCc1nc(N(C(N)=O)c2ccccc2Cl)n(-c2ccccc2)n1.
What is the InChIKey of 1-(2-chlorophenyl)-1-(5-ethyl-2-phenyl-1,2,4-triazol-3-yl)urea?
The InChIKey is AFSUVYBXTCJOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O/c1-2-15-20-17(23(21-15)12-8-4-3-5-9-12)22(16(19)24)14-11-7-6-10-13(14)18/h3-11H,2H2,1H3,(H2,19,24).
What are the key properties of 1-(2-chlorophenyl)-1-(5-ethyl-2-phenyl-1,2,4-triazol-3-yl)urea?
1-(2-chlorophenyl)-1-(5-ethyl-2-phenyl-1,2,4-triazol-3-yl)urea has a molecular weight of 341.80 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-1-(5-ethyl-2-phenyl-1,2,4-triazol-3-yl)urea is sourced from PubChem (CID 57096424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).