2-(3-bromophenyl)sulfanyl-4-chloro-6-pyrazol-1-yl-1,3,5-triazine

C12H7BrClN5S — CID 62866172

IUPAC2-(3-bromophenyl)sulfanyl-4-chloro-6-pyrazol-1-yl-1,3,5-triazine
SMILESClc1nc(Sc2cccc(Br)c2)nc(-n2cccn2)n1
InChIInChI=1S/C12H7BrClN5S/c13-8-3-1-4-9(7-8)20-12-17-10(14)16-11(18-12)19-6-2-5-15-19/h1-7H
InChIKeyFFDUXSSPKJOWPA-UHFFFAOYSA-N
MW368.65 g/mol
LogP3.62
Rot. Bonds3

About 2-(3-bromophenyl)sulfanyl-4-chloro-6-pyrazol-1-yl-1,3,5-triazine

2-(3-bromophenyl)sulfanyl-4-chloro-6-pyrazol-1-yl-1,3,5-triazine (PubChem CID 62866172) has the molecular formula C12H7BrClN5S and a molecular weight of 368.65 g/mol. Its IUPAC name is 2-(3-bromophenyl)sulfanyl-4-chloro-6-pyrazol-1-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-(3-bromophenyl)sulfanyl-4-chloro-6-pyrazol-1-yl-1,3,5-triazine
PubChem CID62866172
Molecular FormulaC12H7BrClN5S
Molecular Weight368.65 g/mol
Exact Mass366.93
IUPAC Name2-(3-bromophenyl)sulfanyl-4-chloro-6-pyrazol-1-yl-1,3,5-triazine
SMILESClc1nc(Sc2cccc(Br)c2)nc(-n2cccn2)n1
InChIInChI=1S/C12H7BrClN5S/c13-8-3-1-4-9(7-8)20-12-17-10(14)16-11(18-12)19-6-2-5-15-19/h1-7H
InChIKeyFFDUXSSPKJOWPA-UHFFFAOYSA-N
XLogP3.62
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.65
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)sulfanyl-4-chloro-6-pyrazol-1-yl-1,3,5-triazine?
The IUPAC name of 2-(3-bromophenyl)sulfanyl-4-chloro-6-pyrazol-1-yl-1,3,5-triazine (CID 62866172) is 2-(3-bromophenyl)sulfanyl-4-chloro-6-pyrazol-1-yl-1,3,5-triazine.
What is the SMILES notation for 2-(3-bromophenyl)sulfanyl-4-chloro-6-pyrazol-1-yl-1,3,5-triazine?
The canonical SMILES for 2-(3-bromophenyl)sulfanyl-4-chloro-6-pyrazol-1-yl-1,3,5-triazine is Clc1nc(Sc2cccc(Br)c2)nc(-n2cccn2)n1.
What is the InChIKey of 2-(3-bromophenyl)sulfanyl-4-chloro-6-pyrazol-1-yl-1,3,5-triazine?
The InChIKey is FFDUXSSPKJOWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClN5S/c13-8-3-1-4-9(7-8)20-12-17-10(14)16-11(18-12)19-6-2-5-15-19/h1-7H.
What are the key properties of 2-(3-bromophenyl)sulfanyl-4-chloro-6-pyrazol-1-yl-1,3,5-triazine?
2-(3-bromophenyl)sulfanyl-4-chloro-6-pyrazol-1-yl-1,3,5-triazine has a molecular weight of 368.65 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)sulfanyl-4-chloro-6-pyrazol-1-yl-1,3,5-triazine is sourced from PubChem (CID 62866172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).