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

C8H15N4+ — CID 7128695

IUPAC6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylazanium
SMILES[NH3+]Cc1nnc2n1CCCCC2
InChIInChI=1S/C8H14N4/c9-6-8-11-10-7-4-2-1-3-5-12(7)8/h1-6,9H2/p+1
InChIKeyIACZAGXWNRNOBU-UHFFFAOYSA-O
MW167.24 g/mol
LogP-0.25
Rot. Bonds1

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

6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylazanium (PubChem CID 7128695) has the molecular formula C8H15N4+ and a molecular weight of 167.24 g/mol. Its IUPAC name is 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylazanium.

Molecular Properties

Compound Name6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylazanium
PubChem CID7128695
Molecular FormulaC8H15N4+
Molecular Weight167.24 g/mol
Exact Mass167.13
IUPAC Name6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylazanium
SMILES[NH3+]Cc1nnc2n1CCCCC2
InChIInChI=1S/C8H14N4/c9-6-8-11-10-7-4-2-1-3-5-12(7)8/h1-6,9H2/p+1
InChIKeyIACZAGXWNRNOBU-UHFFFAOYSA-O
XLogP-0.25
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.24
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 4364917
(6,7,8,9-Tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-acetonitrile
CID 2849424
3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine
CID 3478630
2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}ethanethioamide
CID 5045487
4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
CID 24206116
3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2420710
5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepin-3-ylmethanamine
CID 4961908
1-(5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepin-3-yl)propan-1-amine
CID 43470335
6,7,8,9-Tetrahydro-3-methyl-5H-1,2,4-triazolo(4,3-d)(1,4)diazepine
CID 59006429
N,3-Dimethyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-7-amine
CID 91910787
2-(5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepin-3-yl)ethan-1-amine
CID 16370764
3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}propan-1-amine hydrochloride
CID 54595449

Frequently Asked Questions

What is the IUPAC name of 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylazanium?
The IUPAC name of 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylazanium (CID 7128695) is 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylazanium.
What is the SMILES notation for 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylazanium?
The canonical SMILES for 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylazanium is [NH3+]Cc1nnc2n1CCCCC2.
What is the InChIKey of 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylazanium?
The InChIKey is IACZAGXWNRNOBU-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H14N4/c9-6-8-11-10-7-4-2-1-3-5-12(7)8/h1-6,9H2/p+1.
What are the key properties of 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylazanium?
6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylazanium has a molecular weight of 167.24 g/mol, XLogP of -0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylazanium is sourced from PubChem (CID 7128695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).