1-(4-ethylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole

C10H13N3 — CID 155216850

IUPAC1-(4-ethylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole
SMILESCCC1=CCC(n2cncn2)C=C1
InChIInChI=1S/C10H13N3/c1-2-9-3-5-10(6-4-9)13-8-11-7-12-13/h3-5,7-8,10H,2,6H2,1H3
InChIKeyFGGWZBDAJAEBNF-UHFFFAOYSA-N
MW175.23 g/mol
LogP2.12
Rot. Bonds2

About 1-(4-ethylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole

1-(4-ethylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole (PubChem CID 155216850) has the molecular formula C10H13N3 and a molecular weight of 175.23 g/mol. Its IUPAC name is 1-(4-ethylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(4-ethylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole
PubChem CID155216850
Molecular FormulaC10H13N3
Molecular Weight175.23 g/mol
Exact Mass175.11
IUPAC Name1-(4-ethylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole
SMILESCCC1=CCC(n2cncn2)C=C1
InChIInChI=1S/C10H13N3/c1-2-9-3-5-10(6-4-9)13-8-11-7-12-13/h3-5,7-8,10H,2,6H2,1H3
InChIKeyFGGWZBDAJAEBNF-UHFFFAOYSA-N
XLogP2.12
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole?
The IUPAC name of 1-(4-ethylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole (CID 155216850) is 1-(4-ethylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole.
What is the SMILES notation for 1-(4-ethylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole?
The canonical SMILES for 1-(4-ethylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole is CCC1=CCC(n2cncn2)C=C1.
What is the InChIKey of 1-(4-ethylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole?
The InChIKey is FGGWZBDAJAEBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3/c1-2-9-3-5-10(6-4-9)13-8-11-7-12-13/h3-5,7-8,10H,2,6H2,1H3.
What are the key properties of 1-(4-ethylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole?
1-(4-ethylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole has a molecular weight of 175.23 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole is sourced from PubChem (CID 155216850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).