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

C15H26N4 — CID 104581702

IUPACN-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]hex-5-en-2-amine
SMILESC=CCCC(C)NC(C)c1nnc2n1CCCCC2
InChIInChI=1S/C15H26N4/c1-4-5-9-12(2)16-13(3)15-18-17-14-10-7-6-8-11-19(14)15/h4,12-13,16H,1,5-11H2,2-3H3
InChIKeyLWJKPVLCVCGEKD-UHFFFAOYSA-N
MW262.40 g/mol
LogP3.01
Rot. Bonds6

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

N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]hex-5-en-2-amine (PubChem CID 104581702) has the molecular formula C15H26N4 and a molecular weight of 262.40 g/mol. Its IUPAC name is N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]hex-5-en-2-amine.

Molecular Properties

Compound NameN-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]hex-5-en-2-amine
PubChem CID104581702
Molecular FormulaC15H26N4
Molecular Weight262.40 g/mol
Exact Mass262.22
IUPAC NameN-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]hex-5-en-2-amine
SMILESC=CCCC(C)NC(C)c1nnc2n1CCCCC2
InChIInChI=1S/C15H26N4/c1-4-5-9-12(2)16-13(3)15-18-17-14-10-7-6-8-11-19(14)15/h4,12-13,16H,1,5-11H2,2-3H3
InChIKeyLWJKPVLCVCGEKD-UHFFFAOYSA-N
XLogP3.01
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 53.01
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-(5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepin-3-yl)propan-1-amine
CID 43470335
N,3-Dimethyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-7-amine
CID 91910787
1-(5H,6H,7H,8H,9H-1,2,4-triazolo[4,5-a]azaperhydroepin-3-yl)(1R)ethylamine
CID 16391434
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
3-pyrrolidin-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 16227401
1,1-difluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propan-2-amine
CID 113746932
N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclopentanamine
CID 60664034
methyl({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl})amine
CID 16227378
1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
CID 16227530
N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)amine hydrochloride
CID 16365541
3-[(2S)-pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 25323422
3-[(2R)-pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 25323424

Frequently Asked Questions

What is the IUPAC name of N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]hex-5-en-2-amine?
The IUPAC name of N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]hex-5-en-2-amine (CID 104581702) is N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]hex-5-en-2-amine.
What is the SMILES notation for N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]hex-5-en-2-amine?
The canonical SMILES for N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]hex-5-en-2-amine is C=CCCC(C)NC(C)c1nnc2n1CCCCC2.
What is the InChIKey of N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]hex-5-en-2-amine?
The InChIKey is LWJKPVLCVCGEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4/c1-4-5-9-12(2)16-13(3)15-18-17-14-10-7-6-8-11-19(14)15/h4,12-13,16H,1,5-11H2,2-3H3.
What are the key properties of N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]hex-5-en-2-amine?
N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]hex-5-en-2-amine has a molecular weight of 262.40 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]hex-5-en-2-amine is sourced from PubChem (CID 104581702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).