2-(cyclohexen-1-yl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine

C13H22N4 — CID 60975361

IUPAC2-(cyclohexen-1-yl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine
SMILESCc1nnc(CNCCC2=CCCCC2)n1C
InChIInChI=1S/C13H22N4/c1-11-15-16-13(17(11)2)10-14-9-8-12-6-4-3-5-7-12/h6,14H,3-5,7-10H2,1-2H3
InChIKeyCOJSHERBQPDKNB-UHFFFAOYSA-N
MW234.35 g/mol
LogP2.10
Rot. Bonds5

About 2-(cyclohexen-1-yl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine

2-(cyclohexen-1-yl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine (PubChem CID 60975361) has the molecular formula C13H22N4 and a molecular weight of 234.35 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine
PubChem CID60975361
Molecular FormulaC13H22N4
Molecular Weight234.35 g/mol
Exact Mass234.18
IUPAC Name2-(cyclohexen-1-yl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine
SMILESCc1nnc(CNCCC2=CCCCC2)n1C
InChIInChI=1S/C13H22N4/c1-11-15-16-13(17(11)2)10-14-9-8-12-6-4-3-5-7-12/h6,14H,3-5,7-10H2,1-2H3
InChIKeyCOJSHERBQPDKNB-UHFFFAOYSA-N
XLogP2.10
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 52.10
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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Related Compounds

1-[2-(cyclohexen-1-yl)ethyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
CID 51075235
1-[2-(Cyclohexen-1-yl)ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 51083393
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
N-[2-(cyclohexen-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-amine
CID 20873278
3-[2-(cyclohexen-1-yl)ethyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methylurea
CID 45829614
1-cyclohex-3-en-1-yl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 61951129
2-(cyclohexen-1-yl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 65602151
2-(cyclohexen-1-yl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 65607846
2-(cyclohexen-1-yl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 65608042
2-(cyclohexen-1-yl)-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 65608043
2-(cyclohexen-1-yl)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 65608044
3-[(2-Propyl-1,2,4-triazol-3-yl)methyl]cyclohex-2-en-1-amine
CID 65617407

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The IUPAC name of 2-(cyclohexen-1-yl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine (CID 60975361) is 2-(cyclohexen-1-yl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine.
What is the SMILES notation for 2-(cyclohexen-1-yl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The canonical SMILES for 2-(cyclohexen-1-yl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine is Cc1nnc(CNCCC2=CCCCC2)n1C.
What is the InChIKey of 2-(cyclohexen-1-yl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The InChIKey is COJSHERBQPDKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4/c1-11-15-16-13(17(11)2)10-14-9-8-12-6-4-3-5-7-12/h6,14H,3-5,7-10H2,1-2H3.
What are the key properties of 2-(cyclohexen-1-yl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine?
2-(cyclohexen-1-yl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine has a molecular weight of 234.35 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 60975361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).