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

C8H14N4 — CID 91910726

IUPAC3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-amine
SMILESCc1nnc2n1CCC(N)CC2
InChIInChI=1S/C8H14N4/c1-6-10-11-8-3-2-7(9)4-5-12(6)8/h7H,2-5,9H2,1H3
InChIKeyAJWJCJMBNOJLBG-UHFFFAOYSA-N
MW166.23 g/mol
LogP0.25
Rot. Bonds

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

3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-amine (PubChem CID 91910726) has the molecular formula C8H14N4 and a molecular weight of 166.23 g/mol. Its IUPAC name is 3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-amine.

Molecular Properties

Compound Name3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-amine
PubChem CID91910726
Molecular FormulaC8H14N4
Molecular Weight166.23 g/mol
Exact Mass166.12
IUPAC Name3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-amine
SMILESCc1nnc2n1CCC(N)CC2
InChIInChI=1S/C8H14N4/c1-6-10-11-8-3-2-7(9)4-5-12(6)8/h7H,2-5,9H2,1H3
InChIKeyAJWJCJMBNOJLBG-UHFFFAOYSA-N
XLogP0.25
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.23
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-amine?
The IUPAC name of 3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-amine (CID 91910726) is 3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-amine.
What is the SMILES notation for 3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-amine?
The canonical SMILES for 3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-amine is Cc1nnc2n1CCC(N)CC2.
What is the InChIKey of 3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-amine?
The InChIKey is AJWJCJMBNOJLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4/c1-6-10-11-8-3-2-7(9)4-5-12(6)8/h7H,2-5,9H2,1H3.
What are the key properties of 3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-amine?
3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-amine has a molecular weight of 166.23 g/mol, XLogP of 0.25, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-amine is sourced from PubChem (CID 91910726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).