6,8,8-trimethyl-7,9-dihydro-[1,2,4]triazolo[4,3-a]azepine

C10H15N3 — CID 91340879

IUPAC6,8,8-trimethyl-7,9-dihydro-[1,2,4]triazolo[4,3-a]azepine
SMILESCC1=Cn2cnnc2CC(C)(C)C1
InChIInChI=1S/C10H15N3/c1-8-4-10(2,3)5-9-12-11-7-13(9)6-8/h6-7H,4-5H2,1-3H3
InChIKeyRKLJZHPWPYXXDT-UHFFFAOYSA-N
MW177.25 g/mol
LogP2.11
Rot. Bonds

About 6,8,8-trimethyl-7,9-dihydro-[1,2,4]triazolo[4,3-a]azepine

6,8,8-trimethyl-7,9-dihydro-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 91340879) has the molecular formula C10H15N3 and a molecular weight of 177.25 g/mol. Its IUPAC name is 6,8,8-trimethyl-7,9-dihydro-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name6,8,8-trimethyl-7,9-dihydro-[1,2,4]triazolo[4,3-a]azepine
PubChem CID91340879
Molecular FormulaC10H15N3
Molecular Weight177.25 g/mol
Exact Mass177.13
IUPAC Name6,8,8-trimethyl-7,9-dihydro-[1,2,4]triazolo[4,3-a]azepine
SMILESCC1=Cn2cnnc2CC(C)(C)C1
InChIInChI=1S/C10H15N3/c1-8-4-10(2,3)5-9-12-11-7-13(9)6-8/h6-7H,4-5H2,1-3H3
InChIKeyRKLJZHPWPYXXDT-UHFFFAOYSA-N
XLogP2.11
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethane;5-ethyl-7,8,10-triazatricyclo[5.3.0.02,4]deca-1(10),5,8-triene
CID 143502316
Ethane;6-methyl-7,8-dihydro-[1,2,4]triazolo[1,5-a]pyridine
CID 143587981
6-Ethyl-7,8-dihydro-[1,2,4]triazolo[1,5-a]pyridine
CID 148069634
Ethane;6-propan-2-yl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyridine
CID 164555160
6-Propan-2-yl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyridine
CID 164555161
6-Propan-2-yl-7,8-dihydro-[1,2,4]triazolo[1,5-a]pyridine
CID 172607118
3-(2,2-Dimethylpent-4-enyl)-4-methyl-1,2,4-triazole
CID 178023017
5-Ethyl-7,8,10-triazatricyclo[5.3.0.02,4]deca-1(10),5,8-triene
CID 143502317

Frequently Asked Questions

What is the IUPAC name of 6,8,8-trimethyl-7,9-dihydro-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 6,8,8-trimethyl-7,9-dihydro-[1,2,4]triazolo[4,3-a]azepine (CID 91340879) is 6,8,8-trimethyl-7,9-dihydro-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 6,8,8-trimethyl-7,9-dihydro-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 6,8,8-trimethyl-7,9-dihydro-[1,2,4]triazolo[4,3-a]azepine is CC1=Cn2cnnc2CC(C)(C)C1.
What is the InChIKey of 6,8,8-trimethyl-7,9-dihydro-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is RKLJZHPWPYXXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3/c1-8-4-10(2,3)5-9-12-11-7-13(9)6-8/h6-7H,4-5H2,1-3H3.
What are the key properties of 6,8,8-trimethyl-7,9-dihydro-[1,2,4]triazolo[4,3-a]azepine?
6,8,8-trimethyl-7,9-dihydro-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 177.25 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8,8-trimethyl-7,9-dihydro-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 91340879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).