4-benzyl-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione

C25H25F2N5O2S — CID 30208341

IUPAC4-benzyl-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
SMILESCOc1cc(CN(C)Cn2nc(-c3cccnc3)n(Cc3ccccc3)c2=S)ccc1OC(F)F
InChIInChI=1S/C25H25F2N5O2S/c1-30(15-19-10-11-21(34-24(26)27)22(13-19)33-2)17-32-25(35)31(16-18-7-4-3-5-8-18)23(29-32)20-9-6-12-28-14-20/h3-14,24H,15-17H2,1-2H3
InChIKeyJFPPPXHGFMWEBC-UHFFFAOYSA-N
MW497.57 g/mol
LogP5.22
Rot. Bonds10

About 4-benzyl-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione

4-benzyl-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione (PubChem CID 30208341) has the molecular formula C25H25F2N5O2S and a molecular weight of 497.57 g/mol. Its IUPAC name is 4-benzyl-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-benzyl-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
PubChem CID30208341
Molecular FormulaC25H25F2N5O2S
Molecular Weight497.57 g/mol
Exact Mass497.17
IUPAC Name4-benzyl-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
SMILESCOc1cc(CN(C)Cn2nc(-c3cccnc3)n(Cc3ccccc3)c2=S)ccc1OC(F)F
InChIInChI=1S/C25H25F2N5O2S/c1-30(15-19-10-11-21(34-24(26)27)22(13-19)33-2)17-32-25(35)31(16-18-7-4-3-5-8-18)23(29-32)20-9-6-12-28-14-20/h3-14,24H,15-17H2,1-2H3
InChIKeyJFPPPXHGFMWEBC-UHFFFAOYSA-N
XLogP5.22
TPSA57.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.57
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(2-chlorophenyl)-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 17474745
3-[4-benzyl-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 32794171
1-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-3-methylbenzimidazole-2-thione
CID 27082496
1-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methyl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 51310511
4-benzyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione
CID 27389847
6,8-dichloro-2-[[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
CID 55627117
4-cyclopropyl-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 9239190
2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 17445551
4-cyclopropyl-2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 9240557
2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-4-(3,4-difluorophenyl)phthalazin-1-one
CID 55735393
2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole-3-thione
CID 2379950
3-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
CID 17474157

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The IUPAC name of 4-benzyl-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione (CID 30208341) is 4-benzyl-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-benzyl-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-benzyl-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione is COc1cc(CN(C)Cn2nc(-c3cccnc3)n(Cc3ccccc3)c2=S)ccc1OC(F)F.
What is the InChIKey of 4-benzyl-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The InChIKey is JFPPPXHGFMWEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O2S/c1-30(15-19-10-11-21(34-24(26)27)22(13-19)33-2)17-32-25(35)31(16-18-7-4-3-5-8-18)23(29-32)20-9-6-12-28-14-20/h3-14,24H,15-17H2,1-2H3.
What are the key properties of 4-benzyl-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione?
4-benzyl-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione has a molecular weight of 497.57 g/mol, XLogP of 5.22, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 30208341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).