N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanamine

C12H16N4S — CID 104604645

IUPACN-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanamine
SMILESCNC(CSc1ncnn1C)c1ccccc1
InChIInChI=1S/C12H16N4S/c1-13-11(10-6-4-3-5-7-10)8-17-12-14-9-15-16(12)2/h3-7,9,11,13H,8H2,1-2H3
InChIKeySXPPWHVTZUEAPC-UHFFFAOYSA-N
MW248.36 g/mol
LogP1.87
Rot. Bonds5

About N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanamine

N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanamine (PubChem CID 104604645) has the molecular formula C12H16N4S and a molecular weight of 248.36 g/mol. Its IUPAC name is N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanamine.

Molecular Properties

Compound NameN-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanamine
PubChem CID104604645
Molecular FormulaC12H16N4S
Molecular Weight248.36 g/mol
Exact Mass248.11
IUPAC NameN-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanamine
SMILESCNC(CSc1ncnn1C)c1ccccc1
InChIInChI=1S/C12H16N4S/c1-13-11(10-6-4-3-5-7-10)8-17-12-14-9-15-16(12)2/h3-7,9,11,13H,8H2,1-2H3
InChIKeySXPPWHVTZUEAPC-UHFFFAOYSA-N
XLogP1.87
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.36
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 104604682
1-(4-ethoxyphenyl)-N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 104604579
1-(1,3-benzodioxol-5-yl)-N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 104604578
1-(3,4-dimethoxyphenyl)-N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 104604559
N-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-amine
CID 104604673
5-(2,2-difluoroethylsulfanyl)-1-methyl-1,2,4-triazole
CID 131176601
N-[1-(2-methoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]propan-1-amine
CID 104604633
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-amine
CID 104604730
5-(3-bromo-2-methylpropyl)sulfanyl-1-methyl-1,2,4-triazole
CID 104602649
N-methyl-1-phenyl-2-propylsulfanylethanamine
CID 64613859
1-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 104602645
N-methyl-2-(3-methylphenyl)sulfanyl-1-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 112744024

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanamine?
The IUPAC name of N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanamine (CID 104604645) is N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanamine.
What is the SMILES notation for N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanamine?
The canonical SMILES for N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanamine is CNC(CSc1ncnn1C)c1ccccc1.
What is the InChIKey of N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanamine?
The InChIKey is SXPPWHVTZUEAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c1-13-11(10-6-4-3-5-7-10)8-17-12-14-9-15-16(12)2/h3-7,9,11,13H,8H2,1-2H3.
What are the key properties of N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanamine?
N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanamine has a molecular weight of 248.36 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanamine is sourced from PubChem (CID 104604645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).