1-ethyl-4-(3-methylimidazol-4-yl)triazole

C8H11N5 — CID 89012094

IUPAC1-ethyl-4-(3-methylimidazol-4-yl)triazole
SMILESCCn1cc(-c2cncn2C)nn1
InChIInChI=1S/C8H11N5/c1-3-13-5-7(10-11-13)8-4-9-6-12(8)2/h4-6H,3H2,1-2H3
InChIKeyJNCNAXMMWQZKKY-UHFFFAOYSA-N
MW177.21 g/mol
LogP0.70
Rot. Bonds2

About 1-ethyl-4-(3-methylimidazol-4-yl)triazole

1-ethyl-4-(3-methylimidazol-4-yl)triazole (PubChem CID 89012094) has the molecular formula C8H11N5 and a molecular weight of 177.21 g/mol. Its IUPAC name is 1-ethyl-4-(3-methylimidazol-4-yl)triazole.

Molecular Properties

Compound Name1-ethyl-4-(3-methylimidazol-4-yl)triazole
PubChem CID89012094
Molecular FormulaC8H11N5
Molecular Weight177.21 g/mol
Exact Mass177.10
IUPAC Name1-ethyl-4-(3-methylimidazol-4-yl)triazole
SMILESCCn1cc(-c2cncn2C)nn1
InChIInChI=1S/C8H11N5/c1-3-13-5-7(10-11-13)8-4-9-6-12(8)2/h4-6H,3H2,1-2H3
InChIKeyJNCNAXMMWQZKKY-UHFFFAOYSA-N
XLogP0.70
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(3-methylimidazol-4-yl)triazole?
The IUPAC name of 1-ethyl-4-(3-methylimidazol-4-yl)triazole (CID 89012094) is 1-ethyl-4-(3-methylimidazol-4-yl)triazole.
What is the SMILES notation for 1-ethyl-4-(3-methylimidazol-4-yl)triazole?
The canonical SMILES for 1-ethyl-4-(3-methylimidazol-4-yl)triazole is CCn1cc(-c2cncn2C)nn1.
What is the InChIKey of 1-ethyl-4-(3-methylimidazol-4-yl)triazole?
The InChIKey is JNCNAXMMWQZKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5/c1-3-13-5-7(10-11-13)8-4-9-6-12(8)2/h4-6H,3H2,1-2H3.
What are the key properties of 1-ethyl-4-(3-methylimidazol-4-yl)triazole?
1-ethyl-4-(3-methylimidazol-4-yl)triazole has a molecular weight of 177.21 g/mol, XLogP of 0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(3-methylimidazol-4-yl)triazole is sourced from PubChem (CID 89012094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).