2-[3-(3-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]ethanamine

C17H18N4 — CID 91360456

IUPAC2-[3-(3-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]ethanamine
SMILESCc1cccc(-c2nnc(-c3ccccc3)n2CCN)c1
InChIInChI=1S/C17H18N4/c1-13-6-5-9-15(12-13)17-20-19-16(21(17)11-10-18)14-7-3-2-4-8-14/h2-9,12H,10-11,18H2,1H3
InChIKeyWEYLGPPGZHMNKD-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.88
Rot. Bonds4

About 2-[3-(3-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]ethanamine

2-[3-(3-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]ethanamine (PubChem CID 91360456) has the molecular formula C17H18N4 and a molecular weight of 278.36 g/mol. Its IUPAC name is 2-[3-(3-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[3-(3-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]ethanamine
PubChem CID91360456
Molecular FormulaC17H18N4
Molecular Weight278.36 g/mol
Exact Mass278.15
IUPAC Name2-[3-(3-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]ethanamine
SMILESCc1cccc(-c2nnc(-c3ccccc3)n2CCN)c1
InChIInChI=1S/C17H18N4/c1-13-6-5-9-15(12-13)17-20-19-16(21(17)11-10-18)14-7-3-2-4-8-14/h2-9,12H,10-11,18H2,1H3
InChIKeyWEYLGPPGZHMNKD-UHFFFAOYSA-N
XLogP2.88
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]ethanamine?
The IUPAC name of 2-[3-(3-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]ethanamine (CID 91360456) is 2-[3-(3-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]ethanamine.
What is the SMILES notation for 2-[3-(3-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]ethanamine?
The canonical SMILES for 2-[3-(3-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]ethanamine is Cc1cccc(-c2nnc(-c3ccccc3)n2CCN)c1.
What is the InChIKey of 2-[3-(3-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]ethanamine?
The InChIKey is WEYLGPPGZHMNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4/c1-13-6-5-9-15(12-13)17-20-19-16(21(17)11-10-18)14-7-3-2-4-8-14/h2-9,12H,10-11,18H2,1H3.
What are the key properties of 2-[3-(3-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]ethanamine?
2-[3-(3-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]ethanamine has a molecular weight of 278.36 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]ethanamine is sourced from PubChem (CID 91360456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).