N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanamine

C15H22N4S — CID 104604682

IUPACN-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanamine
SMILESCNC(CSc1ncnn1C)c1ccc(C(C)C)cc1
InChIInChI=1S/C15H22N4S/c1-11(2)12-5-7-13(8-6-12)14(16-3)9-20-15-17-10-18-19(15)4/h5-8,10-11,14,16H,9H2,1-4H3
InChIKeyCITJWUPUIZOAAN-UHFFFAOYSA-N
MW290.44 g/mol
LogP2.99
Rot. Bonds6

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

N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanamine (PubChem CID 104604682) has the molecular formula C15H22N4S and a molecular weight of 290.44 g/mol. Its IUPAC name is N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanamine.

Molecular Properties

Compound NameN-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanamine
PubChem CID104604682
Molecular FormulaC15H22N4S
Molecular Weight290.44 g/mol
Exact Mass290.16
IUPAC NameN-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanamine
SMILESCNC(CSc1ncnn1C)c1ccc(C(C)C)cc1
InChIInChI=1S/C15H22N4S/c1-11(2)12-5-7-13(8-6-12)14(16-3)9-20-15-17-10-18-19(15)4/h5-8,10-11,14,16H,9H2,1-4H3
InChIKeyCITJWUPUIZOAAN-UHFFFAOYSA-N
XLogP2.99
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.44
LogP ≤ 52.99
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-phenylethanamine
CID 104604645
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-methyl-1-(4-propan-2-ylphenyl)-2-pyrazin-2-ylsulfanylethanamine
CID 64627425
5-(3-bromo-2-methylpropyl)sulfanyl-1-methyl-1,2,4-triazole
CID 104602649
2-butan-2-ylsulfanyl-N-methyl-1-(4-propan-2-ylphenyl)ethanamine
CID 64613834
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-yloxyphenyl)ethanamine
CID 104604703
N-methyl-1-(4-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 64619439
1-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 104602645

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanamine?
The IUPAC name of N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanamine (CID 104604682) is N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanamine.
What is the SMILES notation for N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanamine?
The canonical SMILES for N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanamine is CNC(CSc1ncnn1C)c1ccc(C(C)C)cc1.
What is the InChIKey of N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanamine?
The InChIKey is CITJWUPUIZOAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4S/c1-11(2)12-5-7-13(8-6-12)14(16-3)9-20-15-17-10-18-19(15)4/h5-8,10-11,14,16H,9H2,1-4H3.
What are the key properties of N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanamine?
N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanamine has a molecular weight of 290.44 g/mol, XLogP of 2.99, 6 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-(4-propan-2-ylphenyl)ethanamine is sourced from PubChem (CID 104604682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).