N-(cyclohex-3-en-1-ylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine

C14H22N4 — CID 43748037

IUPACN-(cyclohex-3-en-1-ylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine
SMILESCC(NCC1CC=CCC1)c1nnc2n1CCC2
InChIInChI=1S/C14H22N4/c1-11(15-10-12-6-3-2-4-7-12)14-17-16-13-8-5-9-18(13)14/h2-3,11-12,15H,4-10H2,1H3
InChIKeyMLKRVPOKVNTFOL-UHFFFAOYSA-N
MW246.36 g/mol
LogP2.23
Rot. Bonds4

About N-(cyclohex-3-en-1-ylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine

N-(cyclohex-3-en-1-ylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine (PubChem CID 43748037) has the molecular formula C14H22N4 and a molecular weight of 246.36 g/mol. Its IUPAC name is N-(cyclohex-3-en-1-ylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-(cyclohex-3-en-1-ylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine
PubChem CID43748037
Molecular FormulaC14H22N4
Molecular Weight246.36 g/mol
Exact Mass246.18
IUPAC NameN-(cyclohex-3-en-1-ylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine
SMILESCC(NCC1CC=CCC1)c1nnc2n1CCC2
InChIInChI=1S/C14H22N4/c1-11(15-10-12-6-3-2-4-7-12)14-17-16-13-8-5-9-18(13)14/h2-3,11-12,15H,4-10H2,1H3
InChIKeyMLKRVPOKVNTFOL-UHFFFAOYSA-N
XLogP2.23
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 52.23
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

ethane;ethene;3-methyl-6-(piperazin-1-ylmethyl)-5-propan-2-yl-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 144492242
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclohex-3-ene-1-carboxamide
CID 42885898
N-(cyclohex-3-en-1-ylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 43702877
N-(cyclohex-3-en-1-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
CID 43746915
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(1-methylpiperidin-3-yl)ethanamine
CID 43748049
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-4-methylcyclohexan-1-amine
CID 43748065
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-methylcyclohexan-1-amine
CID 43748076
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-methylcyclohexan-1-amine
CID 43748078
N-(cyclohexylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine
CID 43748087
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-5-methylhexan-2-amine
CID 43748111
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-5-methylheptan-3-amine
CID 43748124
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 43783874

Frequently Asked Questions

What is the IUPAC name of N-(cyclohex-3-en-1-ylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine?
The IUPAC name of N-(cyclohex-3-en-1-ylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine (CID 43748037) is N-(cyclohex-3-en-1-ylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine.
What is the SMILES notation for N-(cyclohex-3-en-1-ylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine?
The canonical SMILES for N-(cyclohex-3-en-1-ylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine is CC(NCC1CC=CCC1)c1nnc2n1CCC2.
What is the InChIKey of N-(cyclohex-3-en-1-ylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine?
The InChIKey is MLKRVPOKVNTFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4/c1-11(15-10-12-6-3-2-4-7-12)14-17-16-13-8-5-9-18(13)14/h2-3,11-12,15H,4-10H2,1H3.
What are the key properties of N-(cyclohex-3-en-1-ylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine?
N-(cyclohex-3-en-1-ylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine has a molecular weight of 246.36 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohex-3-en-1-ylmethyl)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine is sourced from PubChem (CID 43748037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).