2-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-one

C10H5Cl2F5N4O — CID 134121411

IUPAC2-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-one
SMILESCn1c(C(F)F)nn(-c2nc(Cl)c(C(F)(F)F)cc2Cl)c1=O
InChIInChI=1S/C10H5Cl2F5N4O/c1-20-8(6(13)14)19-21(9(20)22)7-4(11)2-3(5(12)18-7)10(15,16)17/h2,6H,1H3
InChIKeyWZVFCEKBVNYCDW-UHFFFAOYSA-N
MW363.07 g/mol
LogP3.23
Rot. Bonds2

About 2-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-one

2-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-one (PubChem CID 134121411) has the molecular formula C10H5Cl2F5N4O and a molecular weight of 363.07 g/mol. Its IUPAC name is 2-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-one
PubChem CID134121411
Molecular FormulaC10H5Cl2F5N4O
Molecular Weight363.07 g/mol
Exact Mass361.98
IUPAC Name2-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-one
SMILESCn1c(C(F)F)nn(-c2nc(Cl)c(C(F)(F)F)cc2Cl)c1=O
InChIInChI=1S/C10H5Cl2F5N4O/c1-20-8(6(13)14)19-21(9(20)22)7-4(11)2-3(5(12)18-7)10(15,16)17/h2,6H,1H3
InChIKeyWZVFCEKBVNYCDW-UHFFFAOYSA-N
XLogP3.23
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.07
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-one with MolForge

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Related Compounds

4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl](methyl)amino]-2,5-dimethyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3386297
2-{4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl](methyl)amino]-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}acetonitrile
CID 4252437
2-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(2,6-difluorophenyl)-5-methyl-1,2,4-triazol-3-one
CID 3708437
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl](methyl)amino]-2-(cyclopropylmethyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3720200
2-benzyl-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl](methyl)amino]-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3802143
2-(4-chlorobenzyl)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl](methyl)amino]-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 5194707
2-(5-Chloro-3,6-dimethyl-2-pyridinyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 18717261
2-(5-Chloro-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)-6-methylpyridazin-3-one
CID 18717265
4-Chloro-2-(5-chloro-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)-6-methylpyridazin-3-one
CID 18717373
6-Chloro-2-(5-chloro-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)pyridazin-3-one
CID 18717411
2-(6-Chloro-3,5-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)pyridazin-3-one
CID 18731602
4,6-Dichloro-2-(5-chloro-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)pyridazin-3-one
CID 18731640

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-one (CID 134121411) is 2-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-one is Cn1c(C(F)F)nn(-c2nc(Cl)c(C(F)(F)F)cc2Cl)c1=O.
What is the InChIKey of 2-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-one?
The InChIKey is WZVFCEKBVNYCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl2F5N4O/c1-20-8(6(13)14)19-21(9(20)22)7-4(11)2-3(5(12)18-7)10(15,16)17/h2,6H,1H3.
What are the key properties of 2-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-one?
2-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-one has a molecular weight of 363.07 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 134121411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).