N-methyl-1-(2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine

C12H16N4S — CID 64619649

IUPACN-methyl-1-(2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
SMILESCNC(CSc1ncn[nH]1)c1ccccc1C
InChIInChI=1S/C12H16N4S/c1-9-5-3-4-6-10(9)11(13-2)7-17-12-14-8-15-16-12/h3-6,8,11,13H,7H2,1-2H3,(H,14,15,16)
InChIKeyJKOPCUHTVLTCNH-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.17
Rot. Bonds5

About N-methyl-1-(2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine

N-methyl-1-(2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine (PubChem CID 64619649) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is N-methyl-1-(2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-methyl-1-(2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
PubChem CID64619649
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC NameN-methyl-1-(2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
SMILESCNC(CSc1ncn[nH]1)c1ccccc1C
InChIInChI=1S/C12H16N4S/c1-9-5-3-4-6-10(9)11(13-2)7-17-12-14-8-15-16-12/h3-6,8,11,13H,7H2,1-2H3,(H,14,15,16)
InChIKeyJKOPCUHTVLTCNH-UHFFFAOYSA-N
XLogP2.17
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-1-(2-methylphenyl)-2-pyrimidin-2-ylsulfanylethanamine
CID 64649227
1-(2,5-dimethoxyphenyl)-N-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
CID 64621017
N-methyl-1-(4-propoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
CID 64619656
N-[1-(2,4-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine
CID 64621994
N-[1-(2-methylphenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 24594477
(2S)-1-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol
CID 106933255
[(2-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]hydrazine
CID 105230315
N-ethyl-1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
CID 64622182
N-methyl-1-(2-methylphenyl)-2-pentylsulfanylethanamine
CID 107762989
N-methyl-1-(2-methylphenyl)-2-pyridin-2-ylethanamine
CID 60818162
N-methyl-2-(2-methylphenyl)sulfanyl-1-(2,4,5-trimethylphenyl)ethanamine
CID 66096332
1-(4-ethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
CID 64621992

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine?
The IUPAC name of N-methyl-1-(2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine (CID 64619649) is N-methyl-1-(2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine.
What is the SMILES notation for N-methyl-1-(2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine?
The canonical SMILES for N-methyl-1-(2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine is CNC(CSc1ncn[nH]1)c1ccccc1C.
What is the InChIKey of N-methyl-1-(2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine?
The InChIKey is JKOPCUHTVLTCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c1-9-5-3-4-6-10(9)11(13-2)7-17-12-14-8-15-16-12/h3-6,8,11,13H,7H2,1-2H3,(H,14,15,16).
What are the key properties of N-methyl-1-(2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine?
N-methyl-1-(2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine has a molecular weight of 248.35 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine is sourced from PubChem (CID 64619649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).