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

C10H11N3 — CID 175370530

IUPAC1-(1-ethenylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole
SMILESC=CC1(n2cncn2)C=CC=CC1
InChIInChI=1S/C10H11N3/c1-2-10(6-4-3-5-7-10)13-9-11-8-12-13/h2-6,8-9H,1,7H2
InChIKeySCTYZQPGYSUSND-UHFFFAOYSA-N
MW173.22 g/mol
LogP1.68
Rot. Bonds2

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

1-(1-ethenylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole (PubChem CID 175370530) has the molecular formula C10H11N3 and a molecular weight of 173.22 g/mol. Its IUPAC name is 1-(1-ethenylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(1-ethenylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole
PubChem CID175370530
Molecular FormulaC10H11N3
Molecular Weight173.22 g/mol
Exact Mass173.10
IUPAC Name1-(1-ethenylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole
SMILESC=CC1(n2cncn2)C=CC=CC1
InChIInChI=1S/C10H11N3/c1-2-10(6-4-3-5-7-10)13-9-11-8-12-13/h2-6,8-9H,1,7H2
InChIKeySCTYZQPGYSUSND-UHFFFAOYSA-N
XLogP1.68
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.22
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethenylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole?
The IUPAC name of 1-(1-ethenylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole (CID 175370530) is 1-(1-ethenylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole.
What is the SMILES notation for 1-(1-ethenylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole?
The canonical SMILES for 1-(1-ethenylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole is C=CC1(n2cncn2)C=CC=CC1.
What is the InChIKey of 1-(1-ethenylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole?
The InChIKey is SCTYZQPGYSUSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3/c1-2-10(6-4-3-5-7-10)13-9-11-8-12-13/h2-6,8-9H,1,7H2.
What are the key properties of 1-(1-ethenylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole?
1-(1-ethenylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole has a molecular weight of 173.22 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethenylcyclohexa-2,4-dien-1-yl)-1,2,4-triazole is sourced from PubChem (CID 175370530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).