N-(cyclohex-3-en-1-ylmethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine

C12H20N4 — CID 80681300

IUPACN-(cyclohex-3-en-1-ylmethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1cnc(CCNCC2CC=CCC2)n1
InChIInChI=1S/C12H20N4/c1-16-10-14-12(15-16)7-8-13-9-11-5-3-2-4-6-11/h2-3,10-11,13H,4-9H2,1H3
InChIKeyJMFMFTONEODGPF-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.30
Rot. Bonds5

About N-(cyclohex-3-en-1-ylmethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine

N-(cyclohex-3-en-1-ylmethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 80681300) has the molecular formula C12H20N4 and a molecular weight of 220.32 g/mol. Its IUPAC name is N-(cyclohex-3-en-1-ylmethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-(cyclohex-3-en-1-ylmethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID80681300
Molecular FormulaC12H20N4
Molecular Weight220.32 g/mol
Exact Mass220.17
IUPAC NameN-(cyclohex-3-en-1-ylmethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1cnc(CCNCC2CC=CCC2)n1
InChIInChI=1S/C12H20N4/c1-16-10-14-12(15-16)7-8-13-9-11-5-3-2-4-6-11/h2-3,10-11,13H,4-9H2,1H3
InChIKeyJMFMFTONEODGPF-UHFFFAOYSA-N
XLogP1.30
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.30
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 N-(cyclohex-3-en-1-ylmethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-(cyclohex-3-en-1-ylmethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine (CID 80681300) is N-(cyclohex-3-en-1-ylmethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-(cyclohex-3-en-1-ylmethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-(cyclohex-3-en-1-ylmethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine is Cn1cnc(CCNCC2CC=CCC2)n1.
What is the InChIKey of N-(cyclohex-3-en-1-ylmethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is JMFMFTONEODGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4/c1-16-10-14-12(15-16)7-8-13-9-11-5-3-2-4-6-11/h2-3,10-11,13H,4-9H2,1H3.
What are the key properties of N-(cyclohex-3-en-1-ylmethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine?
N-(cyclohex-3-en-1-ylmethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 220.32 g/mol, XLogP of 1.30, 5 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)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 80681300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).