1-ethyl-3a,4-dihydrobenzotriazol-5-amine

C8H12N4 — CID 146594071

IUPAC1-ethyl-3a,4-dihydrobenzotriazol-5-amine
SMILESCCN1N=NC2CC(N)=CC=C21
InChIInChI=1S/C8H12N4/c1-2-12-8-4-3-6(9)5-7(8)10-11-12/h3-4,7H,2,5,9H2,1H3
InChIKeyMQSOVSWOTXDJIQ-UHFFFAOYSA-N
MW164.21 g/mol
LogP1.19
Rot. Bonds1

About 1-ethyl-3a,4-dihydrobenzotriazol-5-amine

1-ethyl-3a,4-dihydrobenzotriazol-5-amine (PubChem CID 146594071) has the molecular formula C8H12N4 and a molecular weight of 164.21 g/mol. Its IUPAC name is 1-ethyl-3a,4-dihydrobenzotriazol-5-amine.

Molecular Properties

Compound Name1-ethyl-3a,4-dihydrobenzotriazol-5-amine
PubChem CID146594071
Molecular FormulaC8H12N4
Molecular Weight164.21 g/mol
Exact Mass164.11
IUPAC Name1-ethyl-3a,4-dihydrobenzotriazol-5-amine
SMILESCCN1N=NC2CC(N)=CC=C21
InChIInChI=1S/C8H12N4/c1-2-12-8-4-3-6(9)5-7(8)10-11-12/h3-4,7H,2,5,9H2,1H3
InChIKeyMQSOVSWOTXDJIQ-UHFFFAOYSA-N
XLogP1.19
TPSA53.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-ethyl-3a,4-dihydrobenzotriazol-5-amine 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 1-ethyl-3a,4-dihydrobenzotriazol-5-amine?
The IUPAC name of 1-ethyl-3a,4-dihydrobenzotriazol-5-amine (CID 146594071) is 1-ethyl-3a,4-dihydrobenzotriazol-5-amine.
What is the SMILES notation for 1-ethyl-3a,4-dihydrobenzotriazol-5-amine?
The canonical SMILES for 1-ethyl-3a,4-dihydrobenzotriazol-5-amine is CCN1N=NC2CC(N)=CC=C21.
What is the InChIKey of 1-ethyl-3a,4-dihydrobenzotriazol-5-amine?
The InChIKey is MQSOVSWOTXDJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4/c1-2-12-8-4-3-6(9)5-7(8)10-11-12/h3-4,7H,2,5,9H2,1H3.
What are the key properties of 1-ethyl-3a,4-dihydrobenzotriazol-5-amine?
1-ethyl-3a,4-dihydrobenzotriazol-5-amine has a molecular weight of 164.21 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3a,4-dihydrobenzotriazol-5-amine is sourced from PubChem (CID 146594071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).