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

C9H7BrClN5O — CID 978221

IUPAC1-(4-bromo-2-chlorophenyl)-3-(1,2,4-triazol-4-yl)urea
SMILESO=C(Nc1ccc(Br)cc1Cl)Nn1cnnc1
InChIInChI=1S/C9H7BrClN5O/c10-6-1-2-8(7(11)3-6)14-9(17)15-16-4-12-13-5-16/h1-5H,(H2,14,15,17)
InChIKeyCCSNKWKVTPEEAT-UHFFFAOYSA-N
MW316.55 g/mol
LogP2.47
Rot. Bonds2

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

1-(4-bromo-2-chlorophenyl)-3-(1,2,4-triazol-4-yl)urea (PubChem CID 978221) has the molecular formula C9H7BrClN5O and a molecular weight of 316.55 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-(1,2,4-triazol-4-yl)urea.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-(1,2,4-triazol-4-yl)urea
PubChem CID978221
Molecular FormulaC9H7BrClN5O
Molecular Weight316.55 g/mol
Exact Mass314.95
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-(1,2,4-triazol-4-yl)urea
SMILESO=C(Nc1ccc(Br)cc1Cl)Nn1cnnc1
InChIInChI=1S/C9H7BrClN5O/c10-6-1-2-8(7(11)3-6)14-9(17)15-16-4-12-13-5-16/h1-5H,(H2,14,15,17)
InChIKeyCCSNKWKVTPEEAT-UHFFFAOYSA-N
XLogP2.47
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.55
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chlorophenyl)-3-(4H-1,2,4-triazol-4-yl)urea
CID 328377
1-(2,3-Dichlorophenyl)-3-(1,2,4-triazol-4-yl)urea
CID 970018
1-(2,4-Dichlorophenyl)-3-(1,2,4-triazol-4-yl)urea
CID 17280624
1-(4-bromophenyl)-3-(4H-1,2,4-triazol-4-yl)urea
CID 18807513
1-(2,5-Dichlorophenyl)-3-(1,2,4-triazol-4-yl)urea
CID 24819493
1-(2-Chlorophenyl)-3-(1,2,4-triazol-4-yl)urea
CID 18807511
N-(4-bromo-2-chlorophenyl)-N'-4H-1,2,4-triazol-4-ylthiourea
CID 2209316
1-(4-Chlorophenyl)-3-(1,2,4-triazol-4-yl)urea
CID 816655
1-(3-Chloro-4-fluorophenyl)-3-(1,2,4-triazol-4-yl)urea
CID 24819058
1-(4-bromo-2-chlorophenyl)-1-(1H-1,2,4-triazol-5-yl)urea
CID 57019600
1-(4-Bromo-2-chlorophenyl)-1-(2-phenyl-1,2,4-triazol-3-yl)urea
CID 57127190
1-(2-Bromo-6-chlorophenyl)-1-(2-phenyl-1,2,4-triazol-3-yl)urea
CID 70390672

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-(1,2,4-triazol-4-yl)urea?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-(1,2,4-triazol-4-yl)urea (CID 978221) is 1-(4-bromo-2-chlorophenyl)-3-(1,2,4-triazol-4-yl)urea.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-(1,2,4-triazol-4-yl)urea?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-(1,2,4-triazol-4-yl)urea is O=C(Nc1ccc(Br)cc1Cl)Nn1cnnc1.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-(1,2,4-triazol-4-yl)urea?
The InChIKey is CCSNKWKVTPEEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClN5O/c10-6-1-2-8(7(11)3-6)14-9(17)15-16-4-12-13-5-16/h1-5H,(H2,14,15,17).
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-(1,2,4-triazol-4-yl)urea?
1-(4-bromo-2-chlorophenyl)-3-(1,2,4-triazol-4-yl)urea has a molecular weight of 316.55 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-(1,2,4-triazol-4-yl)urea is sourced from PubChem (CID 978221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).