1-(4-methylsulfanylphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine

C13H18N4S — CID 62756861

IUPAC1-(4-methylsulfanylphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
SMILESCSc1ccc(C(C)NCc2cn(C)nn2)cc1
InChIInChI=1S/C13H18N4S/c1-10(11-4-6-13(18-3)7-5-11)14-8-12-9-17(2)16-15-12/h4-7,9-10,14H,8H2,1-3H3
InChIKeyDFHGHOSJVDMTAU-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.39
Rot. Bonds5

About 1-(4-methylsulfanylphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine

1-(4-methylsulfanylphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine (PubChem CID 62756861) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
PubChem CID62756861
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name1-(4-methylsulfanylphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
SMILESCSc1ccc(C(C)NCc2cn(C)nn2)cc1
InChIInChI=1S/C13H18N4S/c1-10(11-4-6-13(18-3)7-5-11)14-8-12-9-17(2)16-15-12/h4-7,9-10,14H,8H2,1-3H3
InChIKeyDFHGHOSJVDMTAU-UHFFFAOYSA-N
XLogP2.39
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-N-[(1-methyltriazol-4-yl)methyl]-1-phenylethanamine
CID 79033159
(1R)-N-[(1-methyltriazol-4-yl)methyl]-1-phenylethanamine
CID 79032580
1-(1,3-benzodioxol-5-yl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 62755414
(1S)-1-(3-bromophenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 81381613
3-[4-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol
CID 81348534
(1S)-1-(2-methoxyphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 81397730
N-[[1-[(4-methylsulfanylphenyl)methyl]triazol-4-yl]methyl]propan-2-amine
CID 66194730
1-(2,4-dimethylphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 62755447
2-[4-[[1-(4-methylphenyl)ethylamino]methyl]triazol-1-yl]ethanol
CID 66268295
3-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]butan-1-amine
CID 43193079
(1S)-1-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 28623639
3-[4-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol
CID 81367670

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine?
The IUPAC name of 1-(4-methylsulfanylphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine (CID 62756861) is 1-(4-methylsulfanylphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine is CSc1ccc(C(C)NCc2cn(C)nn2)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine?
The InChIKey is DFHGHOSJVDMTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-10(11-4-6-13(18-3)7-5-11)14-8-12-9-17(2)16-15-12/h4-7,9-10,14H,8H2,1-3H3.
What are the key properties of 1-(4-methylsulfanylphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine?
1-(4-methylsulfanylphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine has a molecular weight of 262.38 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 62756861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).