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

C10H6Cl2F4N4OS — CID 56693293

IUPAC2-[3,5-dichloro-6-(difluoromethylsulfanyl)-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2nc(SC(F)F)c(Cl)cc2Cl)c(=O)n1C(F)F
InChIInChI=1S/C10H6Cl2F4N4OS/c1-3-18-20(10(21)19(3)8(13)14)6-4(11)2-5(12)7(17-6)22-9(15)16/h2,8-9H,1H3
InChIKeyJUUFWZYEVOYPBL-UHFFFAOYSA-N
MW377.15 g/mol
LogP3.75
Rot. Bonds4

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

2-[3,5-dichloro-6-(difluoromethylsulfanyl)-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 56693293) has the molecular formula C10H6Cl2F4N4OS and a molecular weight of 377.15 g/mol. Its IUPAC name is 2-[3,5-dichloro-6-(difluoromethylsulfanyl)-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[3,5-dichloro-6-(difluoromethylsulfanyl)-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID56693293
Molecular FormulaC10H6Cl2F4N4OS
Molecular Weight377.15 g/mol
Exact Mass375.96
IUPAC Name2-[3,5-dichloro-6-(difluoromethylsulfanyl)-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2nc(SC(F)F)c(Cl)cc2Cl)c(=O)n1C(F)F
InChIInChI=1S/C10H6Cl2F4N4OS/c1-3-18-20(10(21)19(3)8(13)14)6-4(11)2-5(12)7(17-6)22-9(15)16/h2,8-9H,1H3
InChIKeyJUUFWZYEVOYPBL-UHFFFAOYSA-N
XLogP3.75
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.15
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-6-(difluoromethylsulfanyl)-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[3,5-dichloro-6-(difluoromethylsulfanyl)-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (CID 56693293) is 2-[3,5-dichloro-6-(difluoromethylsulfanyl)-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[3,5-dichloro-6-(difluoromethylsulfanyl)-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[3,5-dichloro-6-(difluoromethylsulfanyl)-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is Cc1nn(-c2nc(SC(F)F)c(Cl)cc2Cl)c(=O)n1C(F)F.
What is the InChIKey of 2-[3,5-dichloro-6-(difluoromethylsulfanyl)-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is JUUFWZYEVOYPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2F4N4OS/c1-3-18-20(10(21)19(3)8(13)14)6-4(11)2-5(12)7(17-6)22-9(15)16/h2,8-9H,1H3.
What are the key properties of 2-[3,5-dichloro-6-(difluoromethylsulfanyl)-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
2-[3,5-dichloro-6-(difluoromethylsulfanyl)-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 377.15 g/mol, XLogP of 3.75, 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-(difluoromethylsulfanyl)-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 56693293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).