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

C7H12N4 — CID 4218876

IUPAC6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine
SMILESNc1nnc2n1CCCCC2
InChIInChI=1S/C7H12N4/c8-7-10-9-6-4-2-1-3-5-11(6)7/h1-5H2,(H2,8,10)
InChIKeyRUJNPJIVJBRDCA-UHFFFAOYSA-N
MW152.20 g/mol
LogP0.59
Rot. Bonds

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

6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine (PubChem CID 4218876) has the molecular formula C7H12N4 and a molecular weight of 152.20 g/mol. Its IUPAC name is 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine.

Molecular Properties

Compound Name6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine
PubChem CID4218876
Molecular FormulaC7H12N4
Molecular Weight152.20 g/mol
Exact Mass152.11
IUPAC Name6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine
SMILESNc1nnc2n1CCCCC2
InChIInChI=1S/C7H12N4/c8-7-10-9-6-4-2-1-3-5-11(6)7/h1-5H2,(H2,8,10)
InChIKeyRUJNPJIVJBRDCA-UHFFFAOYSA-N
XLogP0.59
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine?
The IUPAC name of 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine (CID 4218876) is 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine.
What is the SMILES notation for 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine?
The canonical SMILES for 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine is Nc1nnc2n1CCCCC2.
What is the InChIKey of 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine?
The InChIKey is RUJNPJIVJBRDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4/c8-7-10-9-6-4-2-1-3-5-11(6)7/h1-5H2,(H2,8,10).
What are the key properties of 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine?
6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine has a molecular weight of 152.20 g/mol, XLogP of 0.59, 0 rotatable bonds, 1 hydrogen bond donors, and 4 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-amine is sourced from PubChem (CID 4218876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).