2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione

C18H19F3N4OS — CID 9318500

IUPAC2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione
SMILESCOc1ccc2cc(CN(C)Cn3nc(C(F)(F)F)n(C)c3=S)ccc2c1
InChIInChI=1S/C18H19F3N4OS/c1-23(11-25-17(27)24(2)16(22-25)18(19,20)21)10-12-4-5-14-9-15(26-3)7-6-13(14)8-12/h4-9H,10-11H2,1-3H3
InChIKeyILQJOWIQEYVWRO-UHFFFAOYSA-N
MW396.44 g/mol
LogP4.22
Rot. Bonds5

About 2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione

2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione (PubChem CID 9318500) has the molecular formula C18H19F3N4OS and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione
PubChem CID9318500
Molecular FormulaC18H19F3N4OS
Molecular Weight396.44 g/mol
Exact Mass396.12
IUPAC Name2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione
SMILESCOc1ccc2cc(CN(C)Cn3nc(C(F)(F)F)n(C)c3=S)ccc2c1
InChIInChI=1S/C18H19F3N4OS/c1-23(11-25-17(27)24(2)16(22-25)18(19,20)21)10-12-4-5-14-9-15(26-3)7-6-13(14)8-12/h4-9H,10-11H2,1-3H3
InChIKeyILQJOWIQEYVWRO-UHFFFAOYSA-N
XLogP4.22
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,3,4-thiadiazole-2-thione
CID 9318489
2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
CID 9318315
4-benzyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione
CID 27389847
2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-pentyl-1,2,4-triazole-3-thione
CID 9318554
5-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 46628721
5-cyclopropyl-4-ethyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-1,2,4-triazole-3-thione
CID 16567414
2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 9318454
ethane;1-(6-methoxynaphthalen-2-yl)-N,N-dimethylmethanamine
CID 142950158
2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
CID 9280139
[3-(4-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
CID 9318355
1-[[(3-methoxyphenyl)methyl-methylamino]methyl]-3-methylbenzimidazole-2-thione
CID 29429707
2-[[(4-ethylphenyl)methyl-methylamino]methyl]-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 27369295

Frequently Asked Questions

What is the IUPAC name of 2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione (CID 9318500) is 2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione is COc1ccc2cc(CN(C)Cn3nc(C(F)(F)F)n(C)c3=S)ccc2c1.
What is the InChIKey of 2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione?
The InChIKey is ILQJOWIQEYVWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4OS/c1-23(11-25-17(27)24(2)16(22-25)18(19,20)21)10-12-4-5-14-9-15(26-3)7-6-13(14)8-12/h4-9H,10-11H2,1-3H3.
What are the key properties of 2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione?
2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione has a molecular weight of 396.44 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 9318500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).