6,8-dichloro-2-[[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione

C17H16Cl2F2N4O2S — CID 55627117

IUPAC6,8-dichloro-2-[[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
SMILESCOc1ccc(CN(C)Cn2nc3c(Cl)cc(Cl)cn3c2=S)cc1OC(F)F
InChIInChI=1S/C17H16Cl2F2N4O2S/c1-23(7-10-3-4-13(26-2)14(5-10)27-16(20)21)9-25-17(28)24-8-11(18)6-12(19)15(24)22-25/h3-6,8,16H,7,9H2,1-2H3
InChIKeyFDYFSGJKOSYVEF-UHFFFAOYSA-N
MW449.31 g/mol
LogP4.87
Rot. Bonds7

About 6,8-dichloro-2-[[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione

6,8-dichloro-2-[[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione (PubChem CID 55627117) has the molecular formula C17H16Cl2F2N4O2S and a molecular weight of 449.31 g/mol. Its IUPAC name is 6,8-dichloro-2-[[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione.

Molecular Properties

Compound Name6,8-dichloro-2-[[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
PubChem CID55627117
Molecular FormulaC17H16Cl2F2N4O2S
Molecular Weight449.31 g/mol
Exact Mass448.03
IUPAC Name6,8-dichloro-2-[[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
SMILESCOc1ccc(CN(C)Cn2nc3c(Cl)cc(Cl)cn3c2=S)cc1OC(F)F
InChIInChI=1S/C17H16Cl2F2N4O2S/c1-23(7-10-3-4-13(26-2)14(5-10)27-16(20)21)9-25-17(28)24-8-11(18)6-12(19)15(24)22-25/h3-6,8,16H,7,9H2,1-2H3
InChIKeyFDYFSGJKOSYVEF-UHFFFAOYSA-N
XLogP4.87
TPSA43.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.31
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-2-[[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The IUPAC name of 6,8-dichloro-2-[[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione (CID 55627117) is 6,8-dichloro-2-[[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione.
What is the SMILES notation for 6,8-dichloro-2-[[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The canonical SMILES for 6,8-dichloro-2-[[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione is COc1ccc(CN(C)Cn2nc3c(Cl)cc(Cl)cn3c2=S)cc1OC(F)F.
What is the InChIKey of 6,8-dichloro-2-[[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The InChIKey is FDYFSGJKOSYVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2F2N4O2S/c1-23(7-10-3-4-13(26-2)14(5-10)27-16(20)21)9-25-17(28)24-8-11(18)6-12(19)15(24)22-25/h3-6,8,16H,7,9H2,1-2H3.
What are the key properties of 6,8-dichloro-2-[[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
6,8-dichloro-2-[[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione has a molecular weight of 449.31 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-2-[[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione is sourced from PubChem (CID 55627117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).