5-[(2-chloro-6-fluorophenyl)methyl]-2-(3,3,3-trifluoropropyl)-4H-1,2,4-triazol-3-one

C12H10ClF4N3O — CID 171482334

IUPAC5-[(2-chloro-6-fluorophenyl)methyl]-2-(3,3,3-trifluoropropyl)-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(Cc2c(F)cccc2Cl)nn1CCC(F)(F)F
InChIInChI=1S/C12H10ClF4N3O/c13-8-2-1-3-9(14)7(8)6-10-18-11(21)20(19-10)5-4-12(15,16)17/h1-3H,4-6H2,(H,18,19,21)
InChIKeyXBRRHIPPKXOHNE-UHFFFAOYSA-N
MW323.68 g/mol
LogP2.91
Rot. Bonds4

About 5-[(2-chloro-6-fluorophenyl)methyl]-2-(3,3,3-trifluoropropyl)-4H-1,2,4-triazol-3-one

5-[(2-chloro-6-fluorophenyl)methyl]-2-(3,3,3-trifluoropropyl)-4H-1,2,4-triazol-3-one (PubChem CID 171482334) has the molecular formula C12H10ClF4N3O and a molecular weight of 323.68 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methyl]-2-(3,3,3-trifluoropropyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[(2-chloro-6-fluorophenyl)methyl]-2-(3,3,3-trifluoropropyl)-4H-1,2,4-triazol-3-one
PubChem CID171482334
Molecular FormulaC12H10ClF4N3O
Molecular Weight323.68 g/mol
Exact Mass323.04
IUPAC Name5-[(2-chloro-6-fluorophenyl)methyl]-2-(3,3,3-trifluoropropyl)-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(Cc2c(F)cccc2Cl)nn1CCC(F)(F)F
InChIInChI=1S/C12H10ClF4N3O/c13-8-2-1-3-9(14)7(8)6-10-18-11(21)20(19-10)5-4-12(15,16)17/h1-3H,4-6H2,(H,18,19,21)
InChIKeyXBRRHIPPKXOHNE-UHFFFAOYSA-N
XLogP2.91
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.68
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[(2-chloro-6-fluorophenyl)methyl]-2-(3,3,3-trifluoropropyl)-4H-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2-chloro-6-fluorophenyl)methyl]-2-ethyl-4H-1,2,4-triazol-3-one
CID 171482338
4-chloro-2-[(2-chloro-6-fluorophenyl)methyl]-1H-benzimidazole
CID 64724734
5-bromo-2-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one
CID 66284565
3-chloro-6-[(2-chloro-6-fluorophenyl)methyl]pyridazine
CID 6404599
2-[(2-chloro-6-fluorophenyl)methyl]pyridazin-3-one
CID 99844131
3-[(2-chloro-6-fluorophenyl)methyl]-4-ethyl-1,2,4-triazole
CID 115394879
2-[(2-chloro-6-fluorophenyl)methyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975205
5-[(2-chloro-6-fluorophenyl)methyl]-4-(2-hydroxyethyl)-2-methyl-1,2,4-triazol-3-one
CID 167496199
2-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1H-imidazole-4-carboxylic acid
CID 82305221
N-[[2-[(2-chloro-6-fluorophenyl)methyl]-1H-imidazol-5-yl]methyl]propan-2-amine
CID 63109276
1-[2-(2-chloro-6-fluorophenyl)ethyl]-6-oxopyridazine-3-carboxamide
CID 71914259
1-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine
CID 102792811

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-2-(3,3,3-trifluoropropyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-2-(3,3,3-trifluoropropyl)-4H-1,2,4-triazol-3-one (CID 171482334) is 5-[(2-chloro-6-fluorophenyl)methyl]-2-(3,3,3-trifluoropropyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methyl]-2-(3,3,3-trifluoropropyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methyl]-2-(3,3,3-trifluoropropyl)-4H-1,2,4-triazol-3-one is O=c1[nH]c(Cc2c(F)cccc2Cl)nn1CCC(F)(F)F.
What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methyl]-2-(3,3,3-trifluoropropyl)-4H-1,2,4-triazol-3-one?
The InChIKey is XBRRHIPPKXOHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF4N3O/c13-8-2-1-3-9(14)7(8)6-10-18-11(21)20(19-10)5-4-12(15,16)17/h1-3H,4-6H2,(H,18,19,21).
What are the key properties of 5-[(2-chloro-6-fluorophenyl)methyl]-2-(3,3,3-trifluoropropyl)-4H-1,2,4-triazol-3-one?
5-[(2-chloro-6-fluorophenyl)methyl]-2-(3,3,3-trifluoropropyl)-4H-1,2,4-triazol-3-one has a molecular weight of 323.68 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-fluorophenyl)methyl]-2-(3,3,3-trifluoropropyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 171482334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).