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

C12H16N4S — CID 55019254

IUPAC2-(2-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
SMILESCc1ccccc1C(CN)Sc1nncn1C
InChIInChI=1S/C12H16N4S/c1-9-5-3-4-6-10(9)11(7-13)17-12-15-14-8-16(12)2/h3-6,8,11H,7,13H2,1-2H3
InChIKeyKFGXWCDBSWNEKU-UHFFFAOYSA-N
MW248.35 g/mol
LogP1.92
Rot. Bonds4

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

2-(2-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine (PubChem CID 55019254) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-(2-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine.

Molecular Properties

Compound Name2-(2-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
PubChem CID55019254
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC Name2-(2-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
SMILESCc1ccccc1C(CN)Sc1nncn1C
InChIInChI=1S/C12H16N4S/c1-9-5-3-4-6-10(9)11(7-13)17-12-15-14-8-16(12)2/h3-6,8,11H,7,13H2,1-2H3
InChIKeyKFGXWCDBSWNEKU-UHFFFAOYSA-N
XLogP1.92
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The IUPAC name of 2-(2-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine (CID 55019254) is 2-(2-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine.
What is the SMILES notation for 2-(2-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The canonical SMILES for 2-(2-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine is Cc1ccccc1C(CN)Sc1nncn1C.
What is the InChIKey of 2-(2-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The InChIKey is KFGXWCDBSWNEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c1-9-5-3-4-6-10(9)11(7-13)17-12-15-14-8-16(12)2/h3-6,8,11H,7,13H2,1-2H3.
What are the key properties of 2-(2-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
2-(2-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine has a molecular weight of 248.35 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine is sourced from PubChem (CID 55019254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).