6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazine-5-carbonitrile

C16H8BrClN4 — CID 163183615

IUPAC6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazine-5-carbonitrile
SMILESN#Cc1nc(-c2ccc(Cl)cc2)nnc1-c1ccc(Br)cc1
InChIInChI=1S/C16H8BrClN4/c17-12-5-1-10(2-6-12)15-14(9-19)20-16(22-21-15)11-3-7-13(18)8-4-11/h1-8H
InChIKeyKOEUMUMNRKHMQP-UHFFFAOYSA-N
MW371.63 g/mol
LogP4.49
Rot. Bonds2

About 6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazine-5-carbonitrile

6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazine-5-carbonitrile (PubChem CID 163183615) has the molecular formula C16H8BrClN4 and a molecular weight of 371.63 g/mol. Its IUPAC name is 6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazine-5-carbonitrile.

Molecular Properties

Compound Name6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazine-5-carbonitrile
PubChem CID163183615
Molecular FormulaC16H8BrClN4
Molecular Weight371.63 g/mol
Exact Mass369.96
IUPAC Name6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazine-5-carbonitrile
SMILESN#Cc1nc(-c2ccc(Cl)cc2)nnc1-c1ccc(Br)cc1
InChIInChI=1S/C16H8BrClN4/c17-12-5-1-10(2-6-12)15-14(9-19)20-16(22-21-15)11-3-7-13(18)8-4-11/h1-8H
InChIKeyKOEUMUMNRKHMQP-UHFFFAOYSA-N
XLogP4.49
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.63
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazine-5-carbonitrile?
The IUPAC name of 6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazine-5-carbonitrile (CID 163183615) is 6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazine-5-carbonitrile.
What is the SMILES notation for 6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazine-5-carbonitrile?
The canonical SMILES for 6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazine-5-carbonitrile is N#Cc1nc(-c2ccc(Cl)cc2)nnc1-c1ccc(Br)cc1.
What is the InChIKey of 6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazine-5-carbonitrile?
The InChIKey is KOEUMUMNRKHMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrClN4/c17-12-5-1-10(2-6-12)15-14(9-19)20-16(22-21-15)11-3-7-13(18)8-4-11/h1-8H.
What are the key properties of 6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazine-5-carbonitrile?
6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazine-5-carbonitrile has a molecular weight of 371.63 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazine-5-carbonitrile is sourced from PubChem (CID 163183615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).