3-[2-(4-methoxyphenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-N,N-dimethylcyclobutan-1-amine

C18H26N4OS — CID 166354965

IUPAC3-[2-(4-methoxyphenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-N,N-dimethylcyclobutan-1-amine
SMILESCOc1ccc(-n2nc(CCSC)nc2C2CC(N(C)C)C2)cc1
InChIInChI=1S/C18H26N4OS/c1-21(2)15-11-13(12-15)18-19-17(9-10-24-4)20-22(18)14-5-7-16(23-3)8-6-14/h5-8,13,15H,9-12H2,1-4H3
InChIKeyJZVJXDNHGKDPCH-UHFFFAOYSA-N
MW346.50 g/mol
LogP2.99
Rot. Bonds7

About 3-[2-(4-methoxyphenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-N,N-dimethylcyclobutan-1-amine

3-[2-(4-methoxyphenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-N,N-dimethylcyclobutan-1-amine (PubChem CID 166354965) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-N,N-dimethylcyclobutan-1-amine.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-N,N-dimethylcyclobutan-1-amine
PubChem CID166354965
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC Name3-[2-(4-methoxyphenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-N,N-dimethylcyclobutan-1-amine
SMILESCOc1ccc(-n2nc(CCSC)nc2C2CC(N(C)C)C2)cc1
InChIInChI=1S/C18H26N4OS/c1-21(2)15-11-13(12-15)18-19-17(9-10-24-4)20-22(18)14-5-7-16(23-3)8-6-14/h5-8,13,15H,9-12H2,1-4H3
InChIKeyJZVJXDNHGKDPCH-UHFFFAOYSA-N
XLogP2.99
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-(3-chloro-4-fluorophenyl)-5-[3-(dimethylamino)cyclobutyl]-1,2,4-triazol-3-yl]propan-1-ol
CID 167913427
4-(methoxymethyl)-3-[2-(4-methoxyphenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole
CID 72845253
2-[5-[(1S,3S,4S)-4-amino-3-methoxycyclohexyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]acetamide
CID 155498067
7-[5-(2-methoxyethyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 167918172
3-cyclohexyl-1-(4-methoxyphenyl)-5-[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]-1,2,4-triazole
CID 155965879
3-ethyl-1-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazole
CID 142218254
3-cyclopropyl-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole
CID 71662984
3-(4-methoxyphenyl)-5-methyltriazolo[4,5-b]pyridine
CID 89432212
1-(4-methoxyphenyl)-5-methylsulfanylpyrazol-3-amine
CID 83872098
N-ethyl-6-(methoxymethyl)-1-(4-methoxyphenyl)-N-methylpyrazolo[5,4-d]pyrimidin-4-amine
CID 42671411
1-[2-[5-cyclopropyl-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]propyl]-3,5-dimethyl-1,2,4-triazole
CID 50970697
1-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-N,N-dimethylpiperidin-4-amine
CID 141188332

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-N,N-dimethylcyclobutan-1-amine?
The IUPAC name of 3-[2-(4-methoxyphenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-N,N-dimethylcyclobutan-1-amine (CID 166354965) is 3-[2-(4-methoxyphenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-N,N-dimethylcyclobutan-1-amine.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-N,N-dimethylcyclobutan-1-amine?
The canonical SMILES for 3-[2-(4-methoxyphenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-N,N-dimethylcyclobutan-1-amine is COc1ccc(-n2nc(CCSC)nc2C2CC(N(C)C)C2)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-N,N-dimethylcyclobutan-1-amine?
The InChIKey is JZVJXDNHGKDPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-21(2)15-11-13(12-15)18-19-17(9-10-24-4)20-22(18)14-5-7-16(23-3)8-6-14/h5-8,13,15H,9-12H2,1-4H3.
What are the key properties of 3-[2-(4-methoxyphenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-N,N-dimethylcyclobutan-1-amine?
3-[2-(4-methoxyphenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-N,N-dimethylcyclobutan-1-amine has a molecular weight of 346.50 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)-5-(2-methylsulfanylethyl)-1,2,4-triazol-3-yl]-N,N-dimethylcyclobutan-1-amine is sourced from PubChem (CID 166354965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).