3-cyclohexa-2,4-dien-1-yl-5-ethyl-1H-1,2,4-triazole

C10H13N3 — CID 70334651

IUPAC3-cyclohexa-2,4-dien-1-yl-5-ethyl-1H-1,2,4-triazole
SMILESCCc1nc(C2C=CC=CC2)n[nH]1
InChIInChI=1S/C10H13N3/c1-2-9-11-10(13-12-9)8-6-4-3-5-7-8/h3-6,8H,2,7H2,1H3,(H,11,12,13)
InChIKeyBYWGTOWUWCCHJW-UHFFFAOYSA-N
MW175.23 g/mol
LogP1.97
Rot. Bonds2

About 3-cyclohexa-2,4-dien-1-yl-5-ethyl-1H-1,2,4-triazole

3-cyclohexa-2,4-dien-1-yl-5-ethyl-1H-1,2,4-triazole (PubChem CID 70334651) has the molecular formula C10H13N3 and a molecular weight of 175.23 g/mol. Its IUPAC name is 3-cyclohexa-2,4-dien-1-yl-5-ethyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclohexa-2,4-dien-1-yl-5-ethyl-1H-1,2,4-triazole
PubChem CID70334651
Molecular FormulaC10H13N3
Molecular Weight175.23 g/mol
Exact Mass175.11
IUPAC Name3-cyclohexa-2,4-dien-1-yl-5-ethyl-1H-1,2,4-triazole
SMILESCCc1nc(C2C=CC=CC2)n[nH]1
InChIInChI=1S/C10H13N3/c1-2-9-11-10(13-12-9)8-6-4-3-5-7-8/h3-6,8H,2,7H2,1H3,(H,11,12,13)
InChIKeyBYWGTOWUWCCHJW-UHFFFAOYSA-N
XLogP1.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-cyclohexa-2,4-dien-1-yl-5-ethyl-1H-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-2,4-dien-1-yl-5-ethyl-1H-1,2,4-triazole?
The IUPAC name of 3-cyclohexa-2,4-dien-1-yl-5-ethyl-1H-1,2,4-triazole (CID 70334651) is 3-cyclohexa-2,4-dien-1-yl-5-ethyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-cyclohexa-2,4-dien-1-yl-5-ethyl-1H-1,2,4-triazole?
The canonical SMILES for 3-cyclohexa-2,4-dien-1-yl-5-ethyl-1H-1,2,4-triazole is CCc1nc(C2C=CC=CC2)n[nH]1.
What is the InChIKey of 3-cyclohexa-2,4-dien-1-yl-5-ethyl-1H-1,2,4-triazole?
The InChIKey is BYWGTOWUWCCHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3/c1-2-9-11-10(13-12-9)8-6-4-3-5-7-8/h3-6,8H,2,7H2,1H3,(H,11,12,13).
What are the key properties of 3-cyclohexa-2,4-dien-1-yl-5-ethyl-1H-1,2,4-triazole?
3-cyclohexa-2,4-dien-1-yl-5-ethyl-1H-1,2,4-triazole has a molecular weight of 175.23 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-2,4-dien-1-yl-5-ethyl-1H-1,2,4-triazole is sourced from PubChem (CID 70334651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).