2-[3,5-dichloro-6-[(E)-3-chloroprop-2-enyl]sulfanyl-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one

C12H9Cl3F2N4OS — CID 134113287

IUPAC2-[3,5-dichloro-6-[(E)-3-chloroprop-2-enyl]sulfanyl-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2nc(SC/C=C/Cl)c(Cl)cc2Cl)c(=O)n1C(F)F
InChIInChI=1S/C12H9Cl3F2N4OS/c1-6-19-21(12(22)20(6)11(16)17)9-7(14)5-8(15)10(18-9)23-4-2-3-13/h2-3,5,11H,4H2,1H3/b3-2+
InChIKeyBBBACXQTGRIOIL-NSCUHMNNSA-N
MW401.65 g/mol
LogP4.28
Rot. Bonds5

About 2-[3,5-dichloro-6-[(E)-3-chloroprop-2-enyl]sulfanyl-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one

2-[3,5-dichloro-6-[(E)-3-chloroprop-2-enyl]sulfanyl-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 134113287) has the molecular formula C12H9Cl3F2N4OS and a molecular weight of 401.65 g/mol. Its IUPAC name is 2-[3,5-dichloro-6-[(E)-3-chloroprop-2-enyl]sulfanyl-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[3,5-dichloro-6-[(E)-3-chloroprop-2-enyl]sulfanyl-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID134113287
Molecular FormulaC12H9Cl3F2N4OS
Molecular Weight401.65 g/mol
Exact Mass399.95
IUPAC Name2-[3,5-dichloro-6-[(E)-3-chloroprop-2-enyl]sulfanyl-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2nc(SC/C=C/Cl)c(Cl)cc2Cl)c(=O)n1C(F)F
InChIInChI=1S/C12H9Cl3F2N4OS/c1-6-19-21(12(22)20(6)11(16)17)9-7(14)5-8(15)10(18-9)23-4-2-3-13/h2-3,5,11H,4H2,1H3/b3-2+
InChIKeyBBBACXQTGRIOIL-NSCUHMNNSA-N
XLogP4.28
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.65
LogP ≤ 54.28
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-[(E)-3-chloroprop-2-enyl]sulfanyl-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 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) is 2-[3,5-dichloro-6-[(E)-3-chloroprop-2-enyl]sulfanyl-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[3,5-dichloro-6-[(E)-3-chloroprop-2-enyl]sulfanyl-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[3,5-dichloro-6-[(E)-3-chloroprop-2-enyl]sulfanyl-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is Cc1nn(-c2nc(SC/C=C/Cl)c(Cl)cc2Cl)c(=O)n1C(F)F.
What is the InChIKey of 2-[3,5-dichloro-6-[(E)-3-chloroprop-2-enyl]sulfanyl-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is BBBACXQTGRIOIL-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H9Cl3F2N4OS/c1-6-19-21(12(22)20(6)11(16)17)9-7(14)5-8(15)10(18-9)23-4-2-3-13/h2-3,5,11H,4H2,1H3/b3-2+.
What are the key properties of 2-[3,5-dichloro-6-[(E)-3-chloroprop-2-enyl]sulfanyl-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
2-[3,5-dichloro-6-[(E)-3-chloroprop-2-enyl]sulfanyl-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 401.65 g/mol, XLogP of 4.28, 5 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-[(E)-3-chloroprop-2-enyl]sulfanyl-2-pyridinyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 134113287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).