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

C10H17N3 — CID 58783807

IUPAC3-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCC(C)c1nnc2n1CCCCC2
InChIInChI=1S/C10H17N3/c1-8(2)10-12-11-9-6-4-3-5-7-13(9)10/h8H,3-7H2,1-2H3
InChIKeyQWTWETWTAHXQRT-UHFFFAOYSA-N
MW179.27 g/mol
LogP2.13
Rot. Bonds1

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

3-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 58783807) has the molecular formula C10H17N3 and a molecular weight of 179.27 g/mol. Its IUPAC name is 3-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID58783807
Molecular FormulaC10H17N3
Molecular Weight179.27 g/mol
Exact Mass179.14
IUPAC Name3-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCC(C)c1nnc2n1CCCCC2
InChIInChI=1S/C10H17N3/c1-8(2)10-12-11-9-6-4-3-5-7-13(9)10/h8H,3-7H2,1-2H3
InChIKeyQWTWETWTAHXQRT-UHFFFAOYSA-N
XLogP2.13
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.27
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 58783807) is 3-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is CC(C)c1nnc2n1CCCCC2.
What is the InChIKey of 3-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is QWTWETWTAHXQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3/c1-8(2)10-12-11-9-6-4-3-5-7-13(9)10/h8H,3-7H2,1-2H3.
What are the key properties of 3-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 179.27 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 58783807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).