1-[(3-ethylimidazol-4-yl)methyl]-1,2,4-triazole

C8H11N5 — CID 66154162

IUPAC1-[(3-ethylimidazol-4-yl)methyl]-1,2,4-triazole
SMILESCCn1cncc1Cn1cncn1
InChIInChI=1S/C8H11N5/c1-2-12-6-9-3-8(12)4-13-7-10-5-11-13/h3,5-7H,2,4H2,1H3
InChIKeyZOEVBZKNDUPVNQ-UHFFFAOYSA-N
MW177.21 g/mol
LogP0.54
Rot. Bonds3

About 1-[(3-ethylimidazol-4-yl)methyl]-1,2,4-triazole

1-[(3-ethylimidazol-4-yl)methyl]-1,2,4-triazole (PubChem CID 66154162) has the molecular formula C8H11N5 and a molecular weight of 177.21 g/mol. Its IUPAC name is 1-[(3-ethylimidazol-4-yl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(3-ethylimidazol-4-yl)methyl]-1,2,4-triazole
PubChem CID66154162
Molecular FormulaC8H11N5
Molecular Weight177.21 g/mol
Exact Mass177.10
IUPAC Name1-[(3-ethylimidazol-4-yl)methyl]-1,2,4-triazole
SMILESCCn1cncc1Cn1cncn1
InChIInChI=1S/C8H11N5/c1-2-12-6-9-3-8(12)4-13-7-10-5-11-13/h3,5-7H,2,4H2,1H3
InChIKeyZOEVBZKNDUPVNQ-UHFFFAOYSA-N
XLogP0.54
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethylimidazol-4-yl)methyl]-1,2,4-triazole?
The IUPAC name of 1-[(3-ethylimidazol-4-yl)methyl]-1,2,4-triazole (CID 66154162) is 1-[(3-ethylimidazol-4-yl)methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[(3-ethylimidazol-4-yl)methyl]-1,2,4-triazole?
The canonical SMILES for 1-[(3-ethylimidazol-4-yl)methyl]-1,2,4-triazole is CCn1cncc1Cn1cncn1.
What is the InChIKey of 1-[(3-ethylimidazol-4-yl)methyl]-1,2,4-triazole?
The InChIKey is ZOEVBZKNDUPVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5/c1-2-12-6-9-3-8(12)4-13-7-10-5-11-13/h3,5-7H,2,4H2,1H3.
What are the key properties of 1-[(3-ethylimidazol-4-yl)methyl]-1,2,4-triazole?
1-[(3-ethylimidazol-4-yl)methyl]-1,2,4-triazole has a molecular weight of 177.21 g/mol, XLogP of 0.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethylimidazol-4-yl)methyl]-1,2,4-triazole is sourced from PubChem (CID 66154162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).