2-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]prop-2-en-1-amine

C13H22N4 — CID 71898695

IUPAC2-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]prop-2-en-1-amine
SMILESC=C(C)CNCCc1nnc2n1CCCCC2
InChIInChI=1S/C13H22N4/c1-11(2)10-14-8-7-13-16-15-12-6-4-3-5-9-17(12)13/h14H,1,3-10H2,2H3
InChIKeyARALCGMIXLZGBM-UHFFFAOYSA-N
MW234.35 g/mol
LogP1.71
Rot. Bonds5

About 2-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]prop-2-en-1-amine

2-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]prop-2-en-1-amine (PubChem CID 71898695) has the molecular formula C13H22N4 and a molecular weight of 234.35 g/mol. Its IUPAC name is 2-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]prop-2-en-1-amine
PubChem CID71898695
Molecular FormulaC13H22N4
Molecular Weight234.35 g/mol
Exact Mass234.18
IUPAC Name2-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]prop-2-en-1-amine
SMILESC=C(C)CNCCc1nnc2n1CCCCC2
InChIInChI=1S/C13H22N4/c1-11(2)10-14-8-7-13-16-15-12-6-4-3-5-9-17(12)13/h14H,1,3-10H2,2H3
InChIKeyARALCGMIXLZGBM-UHFFFAOYSA-N
XLogP1.71
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]prop-2-en-1-amine?
The IUPAC name of 2-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]prop-2-en-1-amine (CID 71898695) is 2-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]prop-2-en-1-amine.
What is the SMILES notation for 2-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]prop-2-en-1-amine?
The canonical SMILES for 2-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]prop-2-en-1-amine is C=C(C)CNCCc1nnc2n1CCCCC2.
What is the InChIKey of 2-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]prop-2-en-1-amine?
The InChIKey is ARALCGMIXLZGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4/c1-11(2)10-14-8-7-13-16-15-12-6-4-3-5-9-17(12)13/h14H,1,3-10H2,2H3.
What are the key properties of 2-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]prop-2-en-1-amine?
2-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]prop-2-en-1-amine has a molecular weight of 234.35 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]prop-2-en-1-amine is sourced from PubChem (CID 71898695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).