5-[2-(2-ethylimidazol-1-yl)ethyl]-1-[(3-methylphenyl)methyl]-3-(oxolan-3-yl)-1,2,4-triazole

C21H27N5O — CID 72925396

IUPAC5-[2-(2-ethylimidazol-1-yl)ethyl]-1-[(3-methylphenyl)methyl]-3-(oxolan-3-yl)-1,2,4-triazole
SMILESCCc1nccn1CCc1nc(C2CCOC2)nn1Cc1cccc(C)c1
InChIInChI=1S/C21H27N5O/c1-3-19-22-9-11-25(19)10-7-20-23-21(18-8-12-27-15-18)24-26(20)14-17-6-4-5-16(2)13-17/h4-6,9,11,13,18H,3,7-8,10,12,14-15H2,1-2H3
InChIKeyQYOHWOXDPWXQES-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.14
Rot. Bonds7

About 5-[2-(2-ethylimidazol-1-yl)ethyl]-1-[(3-methylphenyl)methyl]-3-(oxolan-3-yl)-1,2,4-triazole

5-[2-(2-ethylimidazol-1-yl)ethyl]-1-[(3-methylphenyl)methyl]-3-(oxolan-3-yl)-1,2,4-triazole (PubChem CID 72925396) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is 5-[2-(2-ethylimidazol-1-yl)ethyl]-1-[(3-methylphenyl)methyl]-3-(oxolan-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name5-[2-(2-ethylimidazol-1-yl)ethyl]-1-[(3-methylphenyl)methyl]-3-(oxolan-3-yl)-1,2,4-triazole
PubChem CID72925396
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name5-[2-(2-ethylimidazol-1-yl)ethyl]-1-[(3-methylphenyl)methyl]-3-(oxolan-3-yl)-1,2,4-triazole
SMILESCCc1nccn1CCc1nc(C2CCOC2)nn1Cc1cccc(C)c1
InChIInChI=1S/C21H27N5O/c1-3-19-22-9-11-25(19)10-7-20-23-21(18-8-12-27-15-18)24-26(20)14-17-6-4-5-16(2)13-17/h4-6,9,11,13,18H,3,7-8,10,12,14-15H2,1-2H3
InChIKeyQYOHWOXDPWXQES-UHFFFAOYSA-N
XLogP3.14
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-(2-ethylimidazol-1-yl)ethyl]-3-(oxan-4-yl)-1-(oxolan-3-yl)-1,2,4-triazole
CID 138386417
4-[(2-ethylimidazol-1-yl)methyl]-1-[(3-methylphenyl)methyl]piperidine
CID 90494036
3-[[2-benzyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione
CID 72906414
2-[4-[[2-ethyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]pyrimidine
CID 74236088
[1-[(3-methylphenyl)methyl]imidazol-2-yl]methanamine
CID 62221774
1-[(4-methylphenyl)methyl]-3-[(3R)-oxolan-3-yl]-5-(1H-pyrrol-2-yl)-1,2,4-triazole
CID 136720969
N-[[1-[(3-methylphenyl)methyl]imidazol-2-yl]methyl]ethanamine
CID 42818947
3-[3-cyclopentyl-5-[2-(2-ethylimidazol-1-yl)ethyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 72902830
3-[(3S)-oxolan-3-yl]-5-[3-(pyrazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole
CID 97438197
1-[(3-bromophenyl)methyl]-2-ethylimidazole
CID 55150590
5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1-(2-phenylethyl)-1,2,4-triazole
CID 72929314
1-[[2-(2,5-dimethylphenyl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl]-5-methylpyrimidine-2,4-dione
CID 72850675

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-ethylimidazol-1-yl)ethyl]-1-[(3-methylphenyl)methyl]-3-(oxolan-3-yl)-1,2,4-triazole?
The IUPAC name of 5-[2-(2-ethylimidazol-1-yl)ethyl]-1-[(3-methylphenyl)methyl]-3-(oxolan-3-yl)-1,2,4-triazole (CID 72925396) is 5-[2-(2-ethylimidazol-1-yl)ethyl]-1-[(3-methylphenyl)methyl]-3-(oxolan-3-yl)-1,2,4-triazole.
What is the SMILES notation for 5-[2-(2-ethylimidazol-1-yl)ethyl]-1-[(3-methylphenyl)methyl]-3-(oxolan-3-yl)-1,2,4-triazole?
The canonical SMILES for 5-[2-(2-ethylimidazol-1-yl)ethyl]-1-[(3-methylphenyl)methyl]-3-(oxolan-3-yl)-1,2,4-triazole is CCc1nccn1CCc1nc(C2CCOC2)nn1Cc1cccc(C)c1.
What is the InChIKey of 5-[2-(2-ethylimidazol-1-yl)ethyl]-1-[(3-methylphenyl)methyl]-3-(oxolan-3-yl)-1,2,4-triazole?
The InChIKey is QYOHWOXDPWXQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O/c1-3-19-22-9-11-25(19)10-7-20-23-21(18-8-12-27-15-18)24-26(20)14-17-6-4-5-16(2)13-17/h4-6,9,11,13,18H,3,7-8,10,12,14-15H2,1-2H3.
What are the key properties of 5-[2-(2-ethylimidazol-1-yl)ethyl]-1-[(3-methylphenyl)methyl]-3-(oxolan-3-yl)-1,2,4-triazole?
5-[2-(2-ethylimidazol-1-yl)ethyl]-1-[(3-methylphenyl)methyl]-3-(oxolan-3-yl)-1,2,4-triazole has a molecular weight of 365.48 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-ethylimidazol-1-yl)ethyl]-1-[(3-methylphenyl)methyl]-3-(oxolan-3-yl)-1,2,4-triazole is sourced from PubChem (CID 72925396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).