6-(4-bromophenyl)-3-[chloro(difluoro)methyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazin-5-one

C16H11BrClF2N3OS — CID 154721224

IUPAC6-(4-bromophenyl)-3-[chloro(difluoro)methyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazin-5-one
SMILESO=c1c(-c2ccc(Br)cc2)nnc(C(F)(F)Cl)n1CCc1cccs1
InChIInChI=1S/C16H11BrClF2N3OS/c17-11-5-3-10(4-6-11)13-14(24)23(8-7-12-2-1-9-25-12)15(22-21-13)16(18,19)20/h1-6,9H,7-8H2
InChIKeyXNLYWUVXNOOTCE-UHFFFAOYSA-N
MW446.70 g/mol
LogP4.66
Rot. Bonds5

About 6-(4-bromophenyl)-3-[chloro(difluoro)methyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazin-5-one

6-(4-bromophenyl)-3-[chloro(difluoro)methyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazin-5-one (PubChem CID 154721224) has the molecular formula C16H11BrClF2N3OS and a molecular weight of 446.70 g/mol. Its IUPAC name is 6-(4-bromophenyl)-3-[chloro(difluoro)methyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(4-bromophenyl)-3-[chloro(difluoro)methyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazin-5-one
PubChem CID154721224
Molecular FormulaC16H11BrClF2N3OS
Molecular Weight446.70 g/mol
Exact Mass444.95
IUPAC Name6-(4-bromophenyl)-3-[chloro(difluoro)methyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazin-5-one
SMILESO=c1c(-c2ccc(Br)cc2)nnc(C(F)(F)Cl)n1CCc1cccs1
InChIInChI=1S/C16H11BrClF2N3OS/c17-11-5-3-10(4-6-11)13-14(24)23(8-7-12-2-1-9-25-12)15(22-21-13)16(18,19)20/h1-6,9H,7-8H2
InChIKeyXNLYWUVXNOOTCE-UHFFFAOYSA-N
XLogP4.66
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.70
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-3-[chloro(difluoro)methyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazin-5-one?
The IUPAC name of 6-(4-bromophenyl)-3-[chloro(difluoro)methyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazin-5-one (CID 154721224) is 6-(4-bromophenyl)-3-[chloro(difluoro)methyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(4-bromophenyl)-3-[chloro(difluoro)methyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazin-5-one?
The canonical SMILES for 6-(4-bromophenyl)-3-[chloro(difluoro)methyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazin-5-one is O=c1c(-c2ccc(Br)cc2)nnc(C(F)(F)Cl)n1CCc1cccs1.
What is the InChIKey of 6-(4-bromophenyl)-3-[chloro(difluoro)methyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazin-5-one?
The InChIKey is XNLYWUVXNOOTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClF2N3OS/c17-11-5-3-10(4-6-11)13-14(24)23(8-7-12-2-1-9-25-12)15(22-21-13)16(18,19)20/h1-6,9H,7-8H2.
What are the key properties of 6-(4-bromophenyl)-3-[chloro(difluoro)methyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazin-5-one?
6-(4-bromophenyl)-3-[chloro(difluoro)methyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazin-5-one has a molecular weight of 446.70 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-3-[chloro(difluoro)methyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazin-5-one is sourced from PubChem (CID 154721224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).