2-(6-chloro-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one

C9H7ClF2N4O — CID 134111185

IUPAC2-(6-chloro-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2cccc(Cl)n2)c(=O)n1C(F)F
InChIInChI=1S/C9H7ClF2N4O/c1-5-14-16(9(17)15(5)8(11)12)7-4-2-3-6(10)13-7/h2-4,8H,1H3
InChIKeyHYXYWRGNEPMTQW-UHFFFAOYSA-N
MW260.63 g/mol
LogP1.79
Rot. Bonds2

About 2-(6-chloro-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one

2-(6-chloro-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 134111185) has the molecular formula C9H7ClF2N4O and a molecular weight of 260.63 g/mol. Its IUPAC name is 2-(6-chloro-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(6-chloro-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID134111185
Molecular FormulaC9H7ClF2N4O
Molecular Weight260.63 g/mol
Exact Mass260.03
IUPAC Name2-(6-chloro-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2cccc(Cl)n2)c(=O)n1C(F)F
InChIInChI=1S/C9H7ClF2N4O/c1-5-14-16(9(17)15(5)8(11)12)7-4-2-3-6(10)13-7/h2-4,8H,1H3
InChIKeyHYXYWRGNEPMTQW-UHFFFAOYSA-N
XLogP1.79
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.63
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
1-(6-Chloropyridin-2-yl)-1,2-dihydro-3H-1,2,4-triazol-3-one
CID 1476930
1-(6-Chloro-2-pyridinyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3,3-dimethylurea
CID 12857650
2-(5-Chloro-3,6-dimethyl-2-pyridinyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 18717261
1-[6-Chloro-4-(trifluoromethyl)pyridin-2-yl]-1-[2-(dimethylamino)ethyl]-3,3-dimethylurea
CID 20339551
2-[6-Chloro-4-(trifluoromethyl)pyridin-2-yl]-4,5-dihydro-1,2,4-triazin-3-one
CID 22008549
6-chloro-N-methyl-N-(2,2,2-trifluoroethyl)pyridin-2-amine
CID 63586527
2-(6-Bromopyridin-2-yl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 87350062
1-(6-chloro-2-pyridinyl)-N-(4-fluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide
CID 88253634
2-(5-chloro-3,6-difluoro-2-pyridinyl)-5-methyl-4H-1,2,4-triazol-3-one
CID 138634039
2-(5-Chloro-3,6-difluoropyridin-2-yl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
CID 138634043

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(6-chloro-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (CID 134111185) is 2-(6-chloro-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(6-chloro-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(6-chloro-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is Cc1nn(-c2cccc(Cl)n2)c(=O)n1C(F)F.
What is the InChIKey of 2-(6-chloro-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is HYXYWRGNEPMTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2N4O/c1-5-14-16(9(17)15(5)8(11)12)7-4-2-3-6(10)13-7/h2-4,8H,1H3.
What are the key properties of 2-(6-chloro-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
2-(6-chloro-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 260.63 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 134111185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).