2-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-(4-methylphenyl)ethanamine

C13H18N4 — CID 55016647

IUPAC2-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-(4-methylphenyl)ethanamine
SMILESCc1ccc(C(CN)n2nc(C)nc2C)cc1
InChIInChI=1S/C13H18N4/c1-9-4-6-12(7-5-9)13(8-14)17-11(3)15-10(2)16-17/h4-7,13H,8,14H2,1-3H3
InChIKeyGHHWPAZMBFRGKN-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.75
Rot. Bonds3

About 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-(4-methylphenyl)ethanamine

2-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-(4-methylphenyl)ethanamine (PubChem CID 55016647) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-(4-methylphenyl)ethanamine.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-(4-methylphenyl)ethanamine
PubChem CID55016647
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-(4-methylphenyl)ethanamine
SMILESCc1ccc(C(CN)n2nc(C)nc2C)cc1
InChIInChI=1S/C13H18N4/c1-9-4-6-12(7-5-9)13(8-14)17-11(3)15-10(2)16-17/h4-7,13H,8,14H2,1-3H3
InChIKeyGHHWPAZMBFRGKN-UHFFFAOYSA-N
XLogP1.75
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-(4-methylphenyl)ethanamine?
The IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-(4-methylphenyl)ethanamine (CID 55016647) is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-(4-methylphenyl)ethanamine.
What is the SMILES notation for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-(4-methylphenyl)ethanamine?
The canonical SMILES for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-(4-methylphenyl)ethanamine is Cc1ccc(C(CN)n2nc(C)nc2C)cc1.
What is the InChIKey of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-(4-methylphenyl)ethanamine?
The InChIKey is GHHWPAZMBFRGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-9-4-6-12(7-5-9)13(8-14)17-11(3)15-10(2)16-17/h4-7,13H,8,14H2,1-3H3.
What are the key properties of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-(4-methylphenyl)ethanamine?
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-(4-methylphenyl)ethanamine has a molecular weight of 230.31 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-(4-methylphenyl)ethanamine is sourced from PubChem (CID 55016647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).