1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine

C16H24N4 — CID 119109261

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine
SMILESC1=CC2CC1CC2CNCc1nnc2n1CCCCC2
InChIInChI=1S/C16H24N4/c1-2-4-15-18-19-16(20(15)7-3-1)11-17-10-14-9-12-5-6-13(14)8-12/h5-6,12-14,17H,1-4,7-11H2
InChIKeySYMCYAQVHICYFG-UHFFFAOYSA-N
MW272.40 g/mol
LogP2.31
Rot. Bonds4

About 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine

1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine (PubChem CID 119109261) has the molecular formula C16H24N4 and a molecular weight of 272.40 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine
PubChem CID119109261
Molecular FormulaC16H24N4
Molecular Weight272.40 g/mol
Exact Mass272.20
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine
SMILESC1=CC2CC1CC2CNCc1nnc2n1CCCCC2
InChIInChI=1S/C16H24N4/c1-2-4-15-18-19-16(20(15)7-3-1)11-17-10-14-9-12-5-6-13(14)8-12/h5-6,12-14,17H,1-4,7-11H2
InChIKeySYMCYAQVHICYFG-UHFFFAOYSA-N
XLogP2.31
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine with MolForge

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Related Compounds

N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
CID 98343289
[2-[(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)methyl]cyclohexyl]methanol
CID 107077626
1-(1-ethylpyrrolidin-2-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine
CID 107077080
1-(1-methylpiperidin-3-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine
CID 107077372
N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclopentanamine
CID 60664034
3-pyrrolidin-1-yl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propan-1-amine
CID 107077486
1-cyclopropyl-N-[[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)triazol-4-yl]methyl]methanamine
CID 107078674
N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1-(1,3-thiazol-5-yl)methanamine
CID 103792668
N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)hexan-1-amine
CID 107077543
N-methoxy-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanamine
CID 82654891
3-(chloromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 66489687
1-(5-chlorothiophen-2-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine
CID 113226497

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine (CID 119109261) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine is C1=CC2CC1CC2CNCc1nnc2n1CCCCC2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine?
The InChIKey is SYMCYAQVHICYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4/c1-2-4-15-18-19-16(20(15)7-3-1)11-17-10-14-9-12-5-6-13(14)8-12/h5-6,12-14,17H,1-4,7-11H2.
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine?
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine has a molecular weight of 272.40 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine is sourced from PubChem (CID 119109261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).