2-(3,5-dichloro-6-prop-2-ynylsulfanyl-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one

C12H8Cl2F2N4OS — CID 134092709

IUPAC2-(3,5-dichloro-6-prop-2-ynylsulfanyl-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESC#CCSc1nc(-n2nc(C)n(C(F)F)c2=O)c(Cl)cc1Cl
InChIInChI=1S/C12H8Cl2F2N4OS/c1-3-4-22-10-8(14)5-7(13)9(17-10)20-12(21)19(11(15)16)6(2)18-20/h1,5,11H,4H2,2H3
InChIKeyHTHFOFAZHWFEID-UHFFFAOYSA-N
MW365.19 g/mol
LogP3.16
Rot. Bonds4

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

2-(3,5-dichloro-6-prop-2-ynylsulfanyl-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 134092709) has the molecular formula C12H8Cl2F2N4OS and a molecular weight of 365.19 g/mol. Its IUPAC name is 2-(3,5-dichloro-6-prop-2-ynylsulfanyl-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(3,5-dichloro-6-prop-2-ynylsulfanyl-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID134092709
Molecular FormulaC12H8Cl2F2N4OS
Molecular Weight365.19 g/mol
Exact Mass363.98
IUPAC Name2-(3,5-dichloro-6-prop-2-ynylsulfanyl-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESC#CCSc1nc(-n2nc(C)n(C(F)F)c2=O)c(Cl)cc1Cl
InChIInChI=1S/C12H8Cl2F2N4OS/c1-3-4-22-10-8(14)5-7(13)9(17-10)20-12(21)19(11(15)16)6(2)18-20/h1,5,11H,4H2,2H3
InChIKeyHTHFOFAZHWFEID-UHFFFAOYSA-N
XLogP3.16
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.19
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(3,5-dichloro-6-prop-2-ynylsulfanyl-2-pyridinyl)-4-(difluoromethyl)-5-methyl-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

2-(5-Chloro-3,6-difluoropyridin-2-yl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
CID 138634043
2-{3,5-dichloro-6-[(difluoromethyl)sulfanyl]-2-pyridinyl}-4-(difluoromethyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56693293
N-{3,5-dichloro-6-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-2-pyridinyl}methanesulfonamide
CID 134087872
2-[3,5-dichloro-6-(dimethylamino)-2-pyridinyl]-4-(difluoromethyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 134093210
5-(Difluoromethyl)-4-methyl-2-(3,5,6-trichloro-2-pyridinyl)-1,2,4-triazol-3-one
CID 134100066
N-[3,5-dichloro-6-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pyridinyl]ethanesulfonamide
CID 134100067
2-[3,5-dichloro-6-[(E)-3-chloroprop-2-enyl]sulfanyl-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
CID 134113287
4-Methyl-2-(3,5,6-trichloro-2-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 134120034
N-[3,5-dichloro-6-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pyridinyl]propane-2-sulfonamide
CID 134121410
N-[3,5-dichloro-6-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pyridinyl]methanesulfonamide
CID 134121418
N-[3,5-dichloro-6-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-pyridinyl]ethanesulfonamide
CID 134121424
[3,5-Dichloro-6-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pyridinyl]-methylsulfonylazanide
CID 171985106

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-6-prop-2-ynylsulfanyl-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(3,5-dichloro-6-prop-2-ynylsulfanyl-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (CID 134092709) is 2-(3,5-dichloro-6-prop-2-ynylsulfanyl-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(3,5-dichloro-6-prop-2-ynylsulfanyl-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(3,5-dichloro-6-prop-2-ynylsulfanyl-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is C#CCSc1nc(-n2nc(C)n(C(F)F)c2=O)c(Cl)cc1Cl.
What is the InChIKey of 2-(3,5-dichloro-6-prop-2-ynylsulfanyl-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is HTHFOFAZHWFEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2F2N4OS/c1-3-4-22-10-8(14)5-7(13)9(17-10)20-12(21)19(11(15)16)6(2)18-20/h1,5,11H,4H2,2H3.
What are the key properties of 2-(3,5-dichloro-6-prop-2-ynylsulfanyl-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
2-(3,5-dichloro-6-prop-2-ynylsulfanyl-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 365.19 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-6-prop-2-ynylsulfanyl-2-pyridinyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 134092709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).