1-(2,5-dimethylphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylethanamine

C15H22N4S — CID 64626032

IUPAC1-(2,5-dimethylphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylethanamine
SMILESCNC(CSc1nnc(C)n1C)c1cc(C)ccc1C
InChIInChI=1S/C15H22N4S/c1-10-6-7-11(2)13(8-10)14(16-4)9-20-15-18-17-12(3)19(15)5/h6-8,14,16H,9H2,1-5H3
InChIKeyLQWNOHMZBLDNDK-UHFFFAOYSA-N
MW290.44 g/mol
LogP2.79
Rot. Bonds5

About 1-(2,5-dimethylphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylethanamine

1-(2,5-dimethylphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylethanamine (PubChem CID 64626032) has the molecular formula C15H22N4S and a molecular weight of 290.44 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylethanamine.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylethanamine
PubChem CID64626032
Molecular FormulaC15H22N4S
Molecular Weight290.44 g/mol
Exact Mass290.16
IUPAC Name1-(2,5-dimethylphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylethanamine
SMILESCNC(CSc1nnc(C)n1C)c1cc(C)ccc1C
InChIInChI=1S/C15H22N4S/c1-10-6-7-11(2)13(8-10)14(16-4)9-20-15-18-17-12(3)19(15)5/h6-8,14,16H,9H2,1-5H3
InChIKeyLQWNOHMZBLDNDK-UHFFFAOYSA-N
XLogP2.79
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.44
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,5-dimethylphenyl)-N-methylpropan-1-amine
CID 43483756
1-(2,5-dimethylphenyl)-N-methyl-2-(3-methylphenyl)sulfanylethanamine
CID 64625685
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methoxy-5-methylphenyl)ethanamine
CID 64627842
2-(2,5-dichlorophenyl)sulfanyl-1-(2,5-dimethylphenyl)-N-methylethanamine
CID 64620650
N-[1-(2,5-dimethylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethyl]propan-1-amine
CID 64621766
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propan-1-ol
CID 64808203
(2S)-2-(2,5-dimethylphenyl)-2-(methylamino)ethanol
CID 55276234
1-(2,5-dimethylphenyl)-N-methylpentan-1-amine
CID 43483753
1-(2,5-dimethylphenyl)-N-methyl-3-propoxypropan-1-amine
CID 105120142
1-(2-methoxy-5-methylphenyl)-N-methyl-2-(1-methylimidazol-2-yl)sulfanylethanamine
CID 64619425
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-1-(2-methoxyphenyl)ethanamine
CID 64626233
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2,4-dimethylphenyl)-N-methylethanamine
CID 64650510

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylethanamine?
The IUPAC name of 1-(2,5-dimethylphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylethanamine (CID 64626032) is 1-(2,5-dimethylphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylethanamine.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylethanamine?
The canonical SMILES for 1-(2,5-dimethylphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylethanamine is CNC(CSc1nnc(C)n1C)c1cc(C)ccc1C.
What is the InChIKey of 1-(2,5-dimethylphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylethanamine?
The InChIKey is LQWNOHMZBLDNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4S/c1-10-6-7-11(2)13(8-10)14(16-4)9-20-15-18-17-12(3)19(15)5/h6-8,14,16H,9H2,1-5H3.
What are the key properties of 1-(2,5-dimethylphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylethanamine?
1-(2,5-dimethylphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylethanamine has a molecular weight of 290.44 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylethanamine is sourced from PubChem (CID 64626032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).