2-(cyclohexen-1-yl)-1-[1-ethyl-4-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone

C17H26N4O2 — CID 131658726

IUPAC2-(cyclohexen-1-yl)-1-[1-ethyl-4-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone
SMILESCCn1nnc2c1CCN(C(=O)CC1=CCCCC1)C2COC
InChIInChI=1S/C17H26N4O2/c1-3-21-14-9-10-20(15(12-23-2)17(14)18-19-21)16(22)11-13-7-5-4-6-8-13/h7,15H,3-6,8-12H2,1-2H3
InChIKeyGKWDRIKGPIAMML-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.26
Rot. Bonds5

About 2-(cyclohexen-1-yl)-1-[1-ethyl-4-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone

2-(cyclohexen-1-yl)-1-[1-ethyl-4-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone (PubChem CID 131658726) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-1-[1-ethyl-4-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-1-[1-ethyl-4-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone
PubChem CID131658726
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name2-(cyclohexen-1-yl)-1-[1-ethyl-4-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone
SMILESCCn1nnc2c1CCN(C(=O)CC1=CCCCC1)C2COC
InChIInChI=1S/C17H26N4O2/c1-3-21-14-9-10-20(15(12-23-2)17(14)18-19-21)16(22)11-13-7-5-4-6-8-13/h7,15H,3-6,8-12H2,1-2H3
InChIKeyGKWDRIKGPIAMML-UHFFFAOYSA-N
XLogP2.26
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-1-[1-ethyl-4-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone?
The IUPAC name of 2-(cyclohexen-1-yl)-1-[1-ethyl-4-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone (CID 131658726) is 2-(cyclohexen-1-yl)-1-[1-ethyl-4-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 2-(cyclohexen-1-yl)-1-[1-ethyl-4-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone?
The canonical SMILES for 2-(cyclohexen-1-yl)-1-[1-ethyl-4-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone is CCn1nnc2c1CCN(C(=O)CC1=CCCCC1)C2COC.
What is the InChIKey of 2-(cyclohexen-1-yl)-1-[1-ethyl-4-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone?
The InChIKey is GKWDRIKGPIAMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-3-21-14-9-10-20(15(12-23-2)17(14)18-19-21)16(22)11-13-7-5-4-6-8-13/h7,15H,3-6,8-12H2,1-2H3.
What are the key properties of 2-(cyclohexen-1-yl)-1-[1-ethyl-4-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone?
2-(cyclohexen-1-yl)-1-[1-ethyl-4-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone has a molecular weight of 318.42 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-1-[1-ethyl-4-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 131658726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).