2-[5-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine

C17H26N4 — CID 62951887

IUPAC2-[5-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine
SMILESCc1cc(C(C)(C)C)cc(C)c1Cc1nc(CCN)n[nH]1
InChIInChI=1S/C17H26N4/c1-11-8-13(17(3,4)5)9-12(2)14(11)10-16-19-15(6-7-18)20-21-16/h8-9H,6-7,10,18H2,1-5H3,(H,19,20,21)
InChIKeyLRIOCJXHLADWAW-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.81
Rot. Bonds4

About 2-[5-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine

2-[5-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine (PubChem CID 62951887) has the molecular formula C17H26N4 and a molecular weight of 286.42 g/mol. Its IUPAC name is 2-[5-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[5-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine
PubChem CID62951887
Molecular FormulaC17H26N4
Molecular Weight286.42 g/mol
Exact Mass286.22
IUPAC Name2-[5-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine
SMILESCc1cc(C(C)(C)C)cc(C)c1Cc1nc(CCN)n[nH]1
InChIInChI=1S/C17H26N4/c1-11-8-13(17(3,4)5)9-12(2)14(11)10-16-19-15(6-7-18)20-21-16/h8-9H,6-7,10,18H2,1-5H3,(H,19,20,21)
InChIKeyLRIOCJXHLADWAW-UHFFFAOYSA-N
XLogP2.81
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,4,5-trimethylbenzaldehyde (4-amino-5-ethyl-4H-1,2,4-triazol-3-yl)hydrazone
CID 9585828
1-{2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}piperidine
CID 50954302
1-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]-4-methyl-1,4-diazepane
CID 50966104
3-Benzyl-5-methyl-4H-1,2,4-triazole
CID 599500
3-(2,4-dimethylphenyl)-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]propanamide
CID 71878396
1-[(2,6-dimethylphenyl)methyl]-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine
CID 75483250
3-[[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]methyl]-5-methyl-1H-1,2,4-triazole
CID 126438736
5-cyclobutyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazole
CID 129622827
1-(2,3-dimethylphenyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]ethanamine
CID 137996796
2-[phenyl-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 67571343
4-[(4-fluorophenyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine
CID 69580575
2-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethanamine
CID 70646512

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 2-[5-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine (CID 62951887) is 2-[5-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 2-[5-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 2-[5-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine is Cc1cc(C(C)(C)C)cc(C)c1Cc1nc(CCN)n[nH]1.
What is the InChIKey of 2-[5-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is LRIOCJXHLADWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4/c1-11-8-13(17(3,4)5)9-12(2)14(11)10-16-19-15(6-7-18)20-21-16/h8-9H,6-7,10,18H2,1-5H3,(H,19,20,21).
What are the key properties of 2-[5-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine?
2-[5-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 286.42 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 62951887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).