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

C15H24N4 — CID 20873278

IUPACN-[2-(cyclohexen-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine
SMILESC1=C(CCNc2nnc3n2CCCCC3)CCCC1
InChIInChI=1S/C15H24N4/c1-3-7-13(8-4-1)10-11-16-15-18-17-14-9-5-2-6-12-19(14)15/h7H,1-6,8-12H2,(H,16,18)
InChIKeyUNVMSNXOKBVMCL-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.31
Rot. Bonds4

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

N-[2-(cyclohexen-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine (PubChem CID 20873278) has the molecular formula C15H24N4 and a molecular weight of 260.38 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine
PubChem CID20873278
Molecular FormulaC15H24N4
Molecular Weight260.38 g/mol
Exact Mass260.20
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine
SMILESC1=C(CCNc2nnc3n2CCCCC3)CCCC1
InChIInChI=1S/C15H24N4/c1-3-7-13(8-4-1)10-11-16-15-18-17-14-9-5-2-6-12-19(14)15/h7H,1-6,8-12H2,(H,16,18)
InChIKeyUNVMSNXOKBVMCL-UHFFFAOYSA-N
XLogP3.31
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 75533355
1-[2-(cyclohexen-1-yl)ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 45810658
2-(cyclohexen-1-yl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 60975361
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 75533354
4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)cyclopent-2-en-1-amine
CID 79216796
2-[4-[2-(Cyclohexen-1-yl)ethyl]-1,2,4-triazol-3-yl]ethanamine
CID 96658935
3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 109483362
3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 109483363
1-hept-6-enyl-1,2-dimethyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
CID 109483515
1-hept-6-enyl-1,2-dimethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 109483584
1-hept-6-enyl-1,2-dimethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 109483585
3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
CID 109484145

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine (CID 20873278) is N-[2-(cyclohexen-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine is C1=C(CCNc2nnc3n2CCCCC3)CCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine?
The InChIKey is UNVMSNXOKBVMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4/c1-3-7-13(8-4-1)10-11-16-15-18-17-14-9-5-2-6-12-19(14)15/h7H,1-6,8-12H2,(H,16,18).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine?
N-[2-(cyclohexen-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine has a molecular weight of 260.38 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine is sourced from PubChem (CID 20873278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).