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

C9H16N4 — CID 91910787

IUPACN,3-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-amine
SMILESCNC1CCc2nnc(C)n2CC1
InChIInChI=1S/C9H16N4/c1-7-11-12-9-4-3-8(10-2)5-6-13(7)9/h8,10H,3-6H2,1-2H3
InChIKeyZEEAHWSDVHBWEJ-UHFFFAOYSA-N
MW180.25 g/mol
LogP0.51
Rot. Bonds1

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

N,3-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-amine (PubChem CID 91910787) has the molecular formula C9H16N4 and a molecular weight of 180.25 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.

Molecular Properties

Compound NameN,3-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-amine
PubChem CID91910787
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC NameN,3-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-amine
SMILESCNC1CCc2nnc(C)n2CC1
InChIInChI=1S/C9H16N4/c1-7-11-12-9-4-3-8(10-2)5-6-13(7)9/h8,10H,3-6H2,1-2H3
InChIKeyZEEAHWSDVHBWEJ-UHFFFAOYSA-N
XLogP0.51
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.51
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 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?
The IUPAC name of N,3-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-amine (CID 91910787) is N,3-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-amine.
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?
The canonical SMILES for N,3-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-amine is CNC1CCc2nnc(C)n2CC1.
What is the InChIKey of N,3-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-amine?
The InChIKey is ZEEAHWSDVHBWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4/c1-7-11-12-9-4-3-8(10-2)5-6-13(7)9/h8,10H,3-6H2,1-2H3.
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?
N,3-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-amine has a molecular weight of 180.25 g/mol, XLogP of 0.51, 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 is sourced from PubChem (CID 91910787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).