3-cyclopropyl-5,6,7,8-tetrahydro-4H-triazolo[4,5-d]azepine

C9H14N4 — CID 83864782

IUPAC3-cyclopropyl-5,6,7,8-tetrahydro-4H-triazolo[4,5-d]azepine
SMILESC1Cc2nnn(C3CC3)c2CCN1
InChIInChI=1S/C9H14N4/c1-2-7(1)13-9-4-6-10-5-3-8(9)11-12-13/h7,10H,1-6H2
InChIKeyFKKDRWFSEFXDJF-UHFFFAOYSA-N
MW178.24 g/mol
LogP0.30
Rot. Bonds1

About 3-cyclopropyl-5,6,7,8-tetrahydro-4H-triazolo[4,5-d]azepine

3-cyclopropyl-5,6,7,8-tetrahydro-4H-triazolo[4,5-d]azepine (PubChem CID 83864782) has the molecular formula C9H14N4 and a molecular weight of 178.24 g/mol. Its IUPAC name is 3-cyclopropyl-5,6,7,8-tetrahydro-4H-triazolo[4,5-d]azepine.

Molecular Properties

Compound Name3-cyclopropyl-5,6,7,8-tetrahydro-4H-triazolo[4,5-d]azepine
PubChem CID83864782
Molecular FormulaC9H14N4
Molecular Weight178.24 g/mol
Exact Mass178.12
IUPAC Name3-cyclopropyl-5,6,7,8-tetrahydro-4H-triazolo[4,5-d]azepine
SMILESC1Cc2nnn(C3CC3)c2CCN1
InChIInChI=1S/C9H14N4/c1-2-7(1)13-9-4-6-10-5-3-8(9)11-12-13/h7,10H,1-6H2
InChIKeyFKKDRWFSEFXDJF-UHFFFAOYSA-N
XLogP0.30
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5,6,7,8-tetrahydro-4H-triazolo[4,5-d]azepine?
The IUPAC name of 3-cyclopropyl-5,6,7,8-tetrahydro-4H-triazolo[4,5-d]azepine (CID 83864782) is 3-cyclopropyl-5,6,7,8-tetrahydro-4H-triazolo[4,5-d]azepine.
What is the SMILES notation for 3-cyclopropyl-5,6,7,8-tetrahydro-4H-triazolo[4,5-d]azepine?
The canonical SMILES for 3-cyclopropyl-5,6,7,8-tetrahydro-4H-triazolo[4,5-d]azepine is C1Cc2nnn(C3CC3)c2CCN1.
What is the InChIKey of 3-cyclopropyl-5,6,7,8-tetrahydro-4H-triazolo[4,5-d]azepine?
The InChIKey is FKKDRWFSEFXDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4/c1-2-7(1)13-9-4-6-10-5-3-8(9)11-12-13/h7,10H,1-6H2.
What are the key properties of 3-cyclopropyl-5,6,7,8-tetrahydro-4H-triazolo[4,5-d]azepine?
3-cyclopropyl-5,6,7,8-tetrahydro-4H-triazolo[4,5-d]azepine has a molecular weight of 178.24 g/mol, XLogP of 0.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5,6,7,8-tetrahydro-4H-triazolo[4,5-d]azepine is sourced from PubChem (CID 83864782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).