1-ethyl-6-methyl-3a,4-dihydrobenzotriazole

C9H13N3 — CID 138535114

IUPAC1-ethyl-6-methyl-3a,4-dihydrobenzotriazole
SMILESCCN1N=NC2CC=C(C)C=C21
InChIInChI=1S/C9H13N3/c1-3-12-9-6-7(2)4-5-8(9)10-11-12/h4,6,8H,3,5H2,1-2H3
InChIKeyKGHYSDQRRMLPPS-UHFFFAOYSA-N
MW163.22 g/mol
LogP2.29
Rot. Bonds1

About 1-ethyl-6-methyl-3a,4-dihydrobenzotriazole

1-ethyl-6-methyl-3a,4-dihydrobenzotriazole (PubChem CID 138535114) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 1-ethyl-6-methyl-3a,4-dihydrobenzotriazole.

Molecular Properties

Compound Name1-ethyl-6-methyl-3a,4-dihydrobenzotriazole
PubChem CID138535114
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name1-ethyl-6-methyl-3a,4-dihydrobenzotriazole
SMILESCCN1N=NC2CC=C(C)C=C21
InChIInChI=1S/C9H13N3/c1-3-12-9-6-7(2)4-5-8(9)10-11-12/h4,6,8H,3,5H2,1-2H3
InChIKeyKGHYSDQRRMLPPS-UHFFFAOYSA-N
XLogP2.29
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-methyl-3a,4-dihydrobenzotriazole?
The IUPAC name of 1-ethyl-6-methyl-3a,4-dihydrobenzotriazole (CID 138535114) is 1-ethyl-6-methyl-3a,4-dihydrobenzotriazole.
What is the SMILES notation for 1-ethyl-6-methyl-3a,4-dihydrobenzotriazole?
The canonical SMILES for 1-ethyl-6-methyl-3a,4-dihydrobenzotriazole is CCN1N=NC2CC=C(C)C=C21.
What is the InChIKey of 1-ethyl-6-methyl-3a,4-dihydrobenzotriazole?
The InChIKey is KGHYSDQRRMLPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-3-12-9-6-7(2)4-5-8(9)10-11-12/h4,6,8H,3,5H2,1-2H3.
What are the key properties of 1-ethyl-6-methyl-3a,4-dihydrobenzotriazole?
1-ethyl-6-methyl-3a,4-dihydrobenzotriazole has a molecular weight of 163.22 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-methyl-3a,4-dihydrobenzotriazole is sourced from PubChem (CID 138535114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).