2-[3-(5-tert-butyl-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine

C15H22N4O — CID 96669762

IUPAC2-[3-(5-tert-butyl-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
SMILESCOc1ccc(C(C)(C)C)cc1-c1n[nH]c(CCN)n1
InChIInChI=1S/C15H22N4O/c1-15(2,3)10-5-6-12(20-4)11(9-10)14-17-13(7-8-16)18-19-14/h5-6,9H,7-8,16H2,1-4H3,(H,17,18,19)
InChIKeyMWTGVEBVRITQDU-UHFFFAOYSA-N
MW274.37 g/mol
LogP2.28
Rot. Bonds4

About 2-[3-(5-tert-butyl-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine

2-[3-(5-tert-butyl-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine (PubChem CID 96669762) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is 2-[3-(5-tert-butyl-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine.

Molecular Properties

Compound Name2-[3-(5-tert-butyl-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
PubChem CID96669762
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name2-[3-(5-tert-butyl-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
SMILESCOc1ccc(C(C)(C)C)cc1-c1n[nH]c(CCN)n1
InChIInChI=1S/C15H22N4O/c1-15(2,3)10-5-6-12(20-4)11(9-10)14-17-13(7-8-16)18-19-14/h5-6,9H,7-8,16H2,1-4H3,(H,17,18,19)
InChIKeyMWTGVEBVRITQDU-UHFFFAOYSA-N
XLogP2.28
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(4-tert-butyl-2-methylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 82483721
2-[3-(3-chloro-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 82481625
2-[3-(4-methoxy-2,3,5-trimethylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 82484722
2-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 66486746
2-[3-(2-methoxy-4,6-dimethylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 82479526
5-[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine
CID 82569309
5-propyl-3-(2,4,5-trimethoxyphenyl)-1H-1,2,4-triazole
CID 61336925
[3-(4-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 106819878
2-[3-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 103083999
2-(3-naphthalen-1-yl-1H-1,2,4-triazol-5-yl)ethanamine
CID 62952070
2-[3-(4-ethoxy-3-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 96663706
3-[3-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]propan-1-amine
CID 107923108

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-tert-butyl-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine?
The IUPAC name of 2-[3-(5-tert-butyl-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine (CID 96669762) is 2-[3-(5-tert-butyl-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine.
What is the SMILES notation for 2-[3-(5-tert-butyl-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine?
The canonical SMILES for 2-[3-(5-tert-butyl-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine is COc1ccc(C(C)(C)C)cc1-c1n[nH]c(CCN)n1.
What is the InChIKey of 2-[3-(5-tert-butyl-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine?
The InChIKey is MWTGVEBVRITQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O/c1-15(2,3)10-5-6-12(20-4)11(9-10)14-17-13(7-8-16)18-19-14/h5-6,9H,7-8,16H2,1-4H3,(H,17,18,19).
What are the key properties of 2-[3-(5-tert-butyl-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine?
2-[3-(5-tert-butyl-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine has a molecular weight of 274.37 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-tert-butyl-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine is sourced from PubChem (CID 96669762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).