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

C20H21ClF2N4O2S — CID 17474745

IUPAC5-(2-chlorophenyl)-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
SMILESCOc1cc(CN(C)Cn2nc(-c3ccccc3Cl)n(C)c2=S)ccc1OC(F)F
InChIInChI=1S/C20H21ClF2N4O2S/c1-25(11-13-8-9-16(29-19(22)23)17(10-13)28-3)12-27-20(30)26(2)18(24-27)14-6-4-5-7-15(14)21/h4-10,19H,11-12H2,1-3H3
InChIKeyLUKUNDCTYRGQGW-UHFFFAOYSA-N
MW454.93 g/mol
LogP4.97
Rot. Bonds8

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

5-(2-chlorophenyl)-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione (PubChem CID 17474745) has the molecular formula C20H21ClF2N4O2S and a molecular weight of 454.93 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(2-chlorophenyl)-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
PubChem CID17474745
Molecular FormulaC20H21ClF2N4O2S
Molecular Weight454.93 g/mol
Exact Mass454.10
IUPAC Name5-(2-chlorophenyl)-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
SMILESCOc1cc(CN(C)Cn2nc(-c3ccccc3Cl)n(C)c2=S)ccc1OC(F)F
InChIInChI=1S/C20H21ClF2N4O2S/c1-25(11-13-8-9-16(29-19(22)23)17(10-13)28-3)12-27-20(30)26(2)18(24-27)14-6-4-5-7-15(14)21/h4-10,19H,11-12H2,1-3H3
InChIKeyLUKUNDCTYRGQGW-UHFFFAOYSA-N
XLogP4.97
TPSA44.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.93
LogP ≤ 54.97
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

1-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-3-methylbenzimidazole-2-thione
CID 27082496
4-benzyl-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 30208341
6,8-dichloro-2-[[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
CID 55627117
2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-4-(3,4-difluorophenyl)phthalazin-1-one
CID 55735393
3-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
CID 17474157
(1R)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-1-phenylethanol
CID 2119815
(1S)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-1-phenylethanol
CID 2119817
4-cyclopropyl-2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 9240557
N-(2,3-dichlorophenyl)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]acetamide
CID 16555115
3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]propanoic acid
CID 60648152
2-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
CID 17466442
2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole-3-thione
CID 2379950

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 5-(2-chlorophenyl)-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione (CID 17474745) is 5-(2-chlorophenyl)-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(2-chlorophenyl)-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(2-chlorophenyl)-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione is COc1cc(CN(C)Cn2nc(-c3ccccc3Cl)n(C)c2=S)ccc1OC(F)F.
What is the InChIKey of 5-(2-chlorophenyl)-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione?
The InChIKey is LUKUNDCTYRGQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF2N4O2S/c1-25(11-13-8-9-16(29-19(22)23)17(10-13)28-3)12-27-20(30)26(2)18(24-27)14-6-4-5-7-15(14)21/h4-10,19H,11-12H2,1-3H3.
What are the key properties of 5-(2-chlorophenyl)-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione?
5-(2-chlorophenyl)-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione has a molecular weight of 454.93 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 17474745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).