3,9-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C9H15N3 — CID 67623332

IUPAC3,9-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCc1nnc2n1CCCCC2C
InChIInChI=1S/C9H15N3/c1-7-5-3-4-6-12-8(2)10-11-9(7)12/h7H,3-6H2,1-2H3
InChIKeySQASAGAPUHLFTM-UHFFFAOYSA-N
MW165.24 g/mol
LogP1.87
Rot. Bonds

About 3,9-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3,9-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 67623332) has the molecular formula C9H15N3 and a molecular weight of 165.24 g/mol. Its IUPAC name is 3,9-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3,9-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID67623332
Molecular FormulaC9H15N3
Molecular Weight165.24 g/mol
Exact Mass165.13
IUPAC Name3,9-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCc1nnc2n1CCCCC2C
InChIInChI=1S/C9H15N3/c1-7-5-3-4-6-12-8(2)10-11-9(7)12/h7H,3-6H2,1-2H3
InChIKeySQASAGAPUHLFTM-UHFFFAOYSA-N
XLogP1.87
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,9-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3,9-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 67623332) is 3,9-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3,9-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3,9-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is Cc1nnc2n1CCCCC2C.
What is the InChIKey of 3,9-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is SQASAGAPUHLFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3/c1-7-5-3-4-6-12-8(2)10-11-9(7)12/h7H,3-6H2,1-2H3.
What are the key properties of 3,9-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3,9-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 165.24 g/mol, XLogP of 1.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 67623332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).