2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thione

C23H26F2N4O2S — CID 46813313

IUPAC2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thione
SMILESCOc1ccc(CN(C)Cn2nc(-c3ccc(F)cc3)n(CC3CCCO3)c2=S)cc1F
InChIInChI=1S/C23H26F2N4O2S/c1-27(13-16-5-10-21(30-2)20(25)12-16)15-29-23(32)28(14-19-4-3-11-31-19)22(26-29)17-6-8-18(24)9-7-17/h5-10,12,19H,3-4,11,13-15H2,1-2H3
InChIKeyWBFQYNCKPFOGRT-UHFFFAOYSA-N
MW460.55 g/mol
LogP4.64
Rot. Bonds8

About 2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thione

2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thione (PubChem CID 46813313) has the molecular formula C23H26F2N4O2S and a molecular weight of 460.55 g/mol. Its IUPAC name is 2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thione
PubChem CID46813313
Molecular FormulaC23H26F2N4O2S
Molecular Weight460.55 g/mol
Exact Mass460.17
IUPAC Name2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thione
SMILESCOc1ccc(CN(C)Cn2nc(-c3ccc(F)cc3)n(CC3CCCO3)c2=S)cc1F
InChIInChI=1S/C23H26F2N4O2S/c1-27(13-16-5-10-21(30-2)20(25)12-16)15-29-23(32)28(14-19-4-3-11-31-19)22(26-29)17-6-8-18(24)9-7-17/h5-10,12,19H,3-4,11,13-15H2,1-2H3
InChIKeyWBFQYNCKPFOGRT-UHFFFAOYSA-N
XLogP4.64
TPSA44.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2R)-2-ethylmorpholin-4-yl]methyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole-3-thione
CID 124839097
1-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
CID 42345654
N,N-diethyl-4-[[3-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxamide
CID 46443649
2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole-3-thione
CID 2342737
1-(3,4-dimethoxyphenyl)-N-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methylmethanamine
CID 17394198
N-[(3-fluoro-4-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 43090303
5-[[(4-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenol
CID 51497042
2-[[cyclohexyl(methyl)amino]methyl]-4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 2492806
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylmethanamine
CID 78789134
1-(4-methoxy-3-methylphenyl)-N-methyl-N-[[4-[[(2R)-oxolan-2-yl]methyl]-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine
CID 26344204
3-[(3,4-dimethoxyphenyl)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 27518149
5-(3-fluoro-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-4,5-dihydroimidazol-2-amine
CID 79500198

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thione (CID 46813313) is 2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thione is COc1ccc(CN(C)Cn2nc(-c3ccc(F)cc3)n(CC3CCCO3)c2=S)cc1F.
What is the InChIKey of 2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thione?
The InChIKey is WBFQYNCKPFOGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O2S/c1-27(13-16-5-10-21(30-2)20(25)12-16)15-29-23(32)28(14-19-4-3-11-31-19)22(26-29)17-6-8-18(24)9-7-17/h5-10,12,19H,3-4,11,13-15H2,1-2H3.
What are the key properties of 2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thione?
2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thione has a molecular weight of 460.55 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 46813313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).