N-methyl-2-(3-methylphenyl)sulfanyl-1-(2-methyl-1,2,4-triazol-3-yl)ethanamine

C13H18N4S — CID 112744024

IUPACN-methyl-2-(3-methylphenyl)sulfanyl-1-(2-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCNC(CSc1cccc(C)c1)c1ncnn1C
InChIInChI=1S/C13H18N4S/c1-10-5-4-6-11(7-10)18-8-12(14-2)13-15-9-16-17(13)3/h4-7,9,12,14H,8H2,1-3H3
InChIKeyYCUFHZPAVIUAEX-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.18
Rot. Bonds5

About N-methyl-2-(3-methylphenyl)sulfanyl-1-(2-methyl-1,2,4-triazol-3-yl)ethanamine

N-methyl-2-(3-methylphenyl)sulfanyl-1-(2-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 112744024) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is N-methyl-2-(3-methylphenyl)sulfanyl-1-(2-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-methyl-2-(3-methylphenyl)sulfanyl-1-(2-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID112744024
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC NameN-methyl-2-(3-methylphenyl)sulfanyl-1-(2-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCNC(CSc1cccc(C)c1)c1ncnn1C
InChIInChI=1S/C13H18N4S/c1-10-5-4-6-11(7-10)18-8-12(14-2)13-15-9-16-17(13)3/h4-7,9,12,14H,8H2,1-3H3
InChIKeyYCUFHZPAVIUAEX-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-2-(3-methylphenyl)sulfanyl-1-(1-methylpyrazol-4-yl)ethanamine
CID 66088931
1-(3-methylphenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-amine
CID 66086798
1-(3,4-dichlorophenyl)-N-methyl-2-(3-methylphenyl)sulfanylethanamine
CID 66086804
1-(2,5-dimethylphenyl)-N-methyl-2-(3-methylphenyl)sulfanylethanamine
CID 64625685
1-(cyclohexen-1-yl)-N-methyl-2-(3-methylphenyl)sulfanylethanamine
CID 106653438
1-(3,4-dihydro-2H-pyran-6-yl)-N-methyl-2-(3-methylphenyl)sulfanylethanamine
CID 102647649
N-ethyl-2-(3-methylphenyl)sulfanyl-1-pyrimidin-5-ylethanamine
CID 66086234
[2-(3-methylphenyl)sulfanyl-1-(1-methylpyrazol-4-yl)ethyl]hydrazine
CID 105237107
N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanamine
CID 104604645
N-methyl-1-(3-methylphenyl)sulfanylpentan-2-amine
CID 64626090
1-(4-bromo-1-methylpyrazol-5-yl)-2-(3-bromophenyl)sulfanyl-N-methylethanamine
CID 114656359
N-methyl-1-(3-methylphenyl)sulfanyl-3-(2-methyltetrazol-5-yl)propan-2-amine
CID 107049673

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(3-methylphenyl)sulfanyl-1-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-methyl-2-(3-methylphenyl)sulfanyl-1-(2-methyl-1,2,4-triazol-3-yl)ethanamine (CID 112744024) is N-methyl-2-(3-methylphenyl)sulfanyl-1-(2-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-methyl-2-(3-methylphenyl)sulfanyl-1-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-methyl-2-(3-methylphenyl)sulfanyl-1-(2-methyl-1,2,4-triazol-3-yl)ethanamine is CNC(CSc1cccc(C)c1)c1ncnn1C.
What is the InChIKey of N-methyl-2-(3-methylphenyl)sulfanyl-1-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is YCUFHZPAVIUAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-10-5-4-6-11(7-10)18-8-12(14-2)13-15-9-16-17(13)3/h4-7,9,12,14H,8H2,1-3H3.
What are the key properties of N-methyl-2-(3-methylphenyl)sulfanyl-1-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
N-methyl-2-(3-methylphenyl)sulfanyl-1-(2-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 262.38 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(3-methylphenyl)sulfanyl-1-(2-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 112744024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).