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

C15H11BrClN5O — CID 57127190

IUPAC1-(4-bromo-2-chlorophenyl)-1-(2-phenyl-1,2,4-triazol-3-yl)urea
SMILESNC(=O)N(c1ccc(Br)cc1Cl)c1ncnn1-c1ccccc1
InChIInChI=1S/C15H11BrClN5O/c16-10-6-7-13(12(17)8-10)21(14(18)23)15-19-9-20-22(15)11-4-2-1-3-5-11/h1-9H,(H2,18,23)
InChIKeyMHVNDMVOOKKKDP-UHFFFAOYSA-N
MW392.64 g/mol
LogP3.90
Rot. Bonds3

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

1-(4-bromo-2-chlorophenyl)-1-(2-phenyl-1,2,4-triazol-3-yl)urea (PubChem CID 57127190) has the molecular formula C15H11BrClN5O and a molecular weight of 392.64 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-1-(2-phenyl-1,2,4-triazol-3-yl)urea.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-1-(2-phenyl-1,2,4-triazol-3-yl)urea
PubChem CID57127190
Molecular FormulaC15H11BrClN5O
Molecular Weight392.64 g/mol
Exact Mass390.98
IUPAC Name1-(4-bromo-2-chlorophenyl)-1-(2-phenyl-1,2,4-triazol-3-yl)urea
SMILESNC(=O)N(c1ccc(Br)cc1Cl)c1ncnn1-c1ccccc1
InChIInChI=1S/C15H11BrClN5O/c16-10-6-7-13(12(17)8-10)21(14(18)23)15-19-9-20-22(15)11-4-2-1-3-5-11/h1-9H,(H2,18,23)
InChIKeyMHVNDMVOOKKKDP-UHFFFAOYSA-N
XLogP3.90
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.64
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-1-(2-phenyl-1,2,4-triazol-3-yl)urea?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-1-(2-phenyl-1,2,4-triazol-3-yl)urea (CID 57127190) is 1-(4-bromo-2-chlorophenyl)-1-(2-phenyl-1,2,4-triazol-3-yl)urea.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-1-(2-phenyl-1,2,4-triazol-3-yl)urea?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-1-(2-phenyl-1,2,4-triazol-3-yl)urea is NC(=O)N(c1ccc(Br)cc1Cl)c1ncnn1-c1ccccc1.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-1-(2-phenyl-1,2,4-triazol-3-yl)urea?
The InChIKey is MHVNDMVOOKKKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClN5O/c16-10-6-7-13(12(17)8-10)21(14(18)23)15-19-9-20-22(15)11-4-2-1-3-5-11/h1-9H,(H2,18,23).
What are the key properties of 1-(4-bromo-2-chlorophenyl)-1-(2-phenyl-1,2,4-triazol-3-yl)urea?
1-(4-bromo-2-chlorophenyl)-1-(2-phenyl-1,2,4-triazol-3-yl)urea has a molecular weight of 392.64 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-1-(2-phenyl-1,2,4-triazol-3-yl)urea is sourced from PubChem (CID 57127190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).