[2-ethyl-6-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]methanamine

C17H18N4 — CID 174693862

IUPAC[2-ethyl-6-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]methanamine
SMILESCCc1cccc(-c2nc(-c3ccccc3)n[nH]2)c1CN
InChIInChI=1S/C17H18N4/c1-2-12-9-6-10-14(15(12)11-18)17-19-16(20-21-17)13-7-4-3-5-8-13/h3-10H,2,11,18H2,1H3,(H,19,20,21)
InChIKeyPLLBQJHKZYDECL-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.16
Rot. Bonds4

About [2-ethyl-6-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]methanamine

[2-ethyl-6-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]methanamine (PubChem CID 174693862) has the molecular formula C17H18N4 and a molecular weight of 278.36 g/mol. Its IUPAC name is [2-ethyl-6-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]methanamine.

Molecular Properties

Compound Name[2-ethyl-6-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]methanamine
PubChem CID174693862
Molecular FormulaC17H18N4
Molecular Weight278.36 g/mol
Exact Mass278.15
IUPAC Name[2-ethyl-6-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]methanamine
SMILESCCc1cccc(-c2nc(-c3ccccc3)n[nH]2)c1CN
InChIInChI=1S/C17H18N4/c1-2-12-9-6-10-14(15(12)11-18)17-19-16(20-21-17)13-7-4-3-5-8-13/h3-10H,2,11,18H2,1H3,(H,19,20,21)
InChIKeyPLLBQJHKZYDECL-UHFFFAOYSA-N
XLogP3.16
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-ethyl-2-methylphenyl)-3-phenyl-1H-1,2,4-triazole
CID 67608486
N-methyl-2-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]ethanamine
CID 104548872
2-methyl-3-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline
CID 62947410
2-chloro-6-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline
CID 107051661
5-(2-fluorophenyl)-3-phenyl-1H-1,2,4-triazole
CID 61343278
N-methyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline
CID 61354389
3,5-diphenyl-1H-1,2,4-triazole;2H-triazole
CID 175519989
3,5-bis(4-phenylphenyl)-1H-1,2,4-triazole
CID 150089010
5-(3-ethyl-1-methylpyrazol-5-yl)-3-phenyl-1H-1,2,4-triazole
CID 66120543
(3-phenyl-1H-1,2,4-triazol-5-yl)methanamine;hydrobromide
CID 146014408
[2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]methyl acetate
CID 14772197
2-ethyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)butan-1-amine
CID 115431370

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-6-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]methanamine?
The IUPAC name of [2-ethyl-6-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]methanamine (CID 174693862) is [2-ethyl-6-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]methanamine.
What is the SMILES notation for [2-ethyl-6-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]methanamine?
The canonical SMILES for [2-ethyl-6-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]methanamine is CCc1cccc(-c2nc(-c3ccccc3)n[nH]2)c1CN.
What is the InChIKey of [2-ethyl-6-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]methanamine?
The InChIKey is PLLBQJHKZYDECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4/c1-2-12-9-6-10-14(15(12)11-18)17-19-16(20-21-17)13-7-4-3-5-8-13/h3-10H,2,11,18H2,1H3,(H,19,20,21).
What are the key properties of [2-ethyl-6-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]methanamine?
[2-ethyl-6-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]methanamine has a molecular weight of 278.36 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-6-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]methanamine is sourced from PubChem (CID 174693862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).