N,3-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-amine;hydrochloride

C9H17ClN4 — CID 146064722

IUPACN,3-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-amine;hydrochloride
SMILESCNC1CCc2nnc(C)n2CC1.Cl
InChIInChI=1S/C9H16N4.ClH/c1-7-11-12-9-4-3-8(10-2)5-6-13(7)9;/h8,10H,3-6H2,1-2H3;1H
InChIKeyZVKMOYYROZKIHL-UHFFFAOYSA-N
MW216.72 g/mol
LogP0.93
Rot. Bonds1

About N,3-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-amine;hydrochloride

N,3-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-amine;hydrochloride (PubChem CID 146064722) has the molecular formula C9H17ClN4 and a molecular weight of 216.72 g/mol. Its IUPAC name is N,3-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-amine;hydrochloride.

Molecular Properties

Compound NameN,3-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-amine;hydrochloride
PubChem CID146064722
Molecular FormulaC9H17ClN4
Molecular Weight216.72 g/mol
Exact Mass216.11
IUPAC NameN,3-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-amine;hydrochloride
SMILESCNC1CCc2nnc(C)n2CC1.Cl
InChIInChI=1S/C9H16N4.ClH/c1-7-11-12-9-4-3-8(10-2)5-6-13(7)9;/h8,10H,3-6H2,1-2H3;1H
InChIKeyZVKMOYYROZKIHL-UHFFFAOYSA-N
XLogP0.93
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.72
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N,3-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-amine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-amine;hydrochloride?
The IUPAC name of N,3-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-amine;hydrochloride (CID 146064722) is N,3-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-amine;hydrochloride.
What is the SMILES notation for N,3-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-amine;hydrochloride?
The canonical SMILES for N,3-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-amine;hydrochloride is CNC1CCc2nnc(C)n2CC1.Cl.
What is the InChIKey of N,3-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-amine;hydrochloride?
The InChIKey is ZVKMOYYROZKIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4.ClH/c1-7-11-12-9-4-3-8(10-2)5-6-13(7)9;/h8,10H,3-6H2,1-2H3;1H.
What are the key properties of N,3-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-amine;hydrochloride?
N,3-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-amine;hydrochloride has a molecular weight of 216.72 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-amine;hydrochloride is sourced from PubChem (CID 146064722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).