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

C17H26N4O2 — CID 97468638

IUPAC2-(cyclohexen-1-yl)-1-[(7S)-7-(ethoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone
SMILESCCOC[C@H]1CN(C(=O)CC2=CCCCC2)Cc2nnn(C)c21
InChIInChI=1S/C17H26N4O2/c1-3-23-12-14-10-21(11-15-17(14)20(2)19-18-15)16(22)9-13-7-5-4-6-8-13/h7,14H,3-6,8-12H2,1-2H3/t14-/m1/s1
InChIKeyDYRXFSOLNUEEIC-CQSZACIVSA-N
MW318.42 g/mol
LogP2.17
Rot. Bonds5

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

2-(cyclohexen-1-yl)-1-[(7S)-7-(ethoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone (PubChem CID 97468638) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-1-[(7S)-7-(ethoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-1-[(7S)-7-(ethoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone
PubChem CID97468638
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name2-(cyclohexen-1-yl)-1-[(7S)-7-(ethoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone
SMILESCCOC[C@H]1CN(C(=O)CC2=CCCCC2)Cc2nnn(C)c21
InChIInChI=1S/C17H26N4O2/c1-3-23-12-14-10-21(11-15-17(14)20(2)19-18-15)16(22)9-13-7-5-4-6-8-13/h7,14H,3-6,8-12H2,1-2H3/t14-/m1/s1
InChIKeyDYRXFSOLNUEEIC-CQSZACIVSA-N
XLogP2.17
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 ≤ 52.17
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-[(7S)-7-(ethoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone?
The IUPAC name of 2-(cyclohexen-1-yl)-1-[(7S)-7-(ethoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone (CID 97468638) is 2-(cyclohexen-1-yl)-1-[(7S)-7-(ethoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 2-(cyclohexen-1-yl)-1-[(7S)-7-(ethoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone?
The canonical SMILES for 2-(cyclohexen-1-yl)-1-[(7S)-7-(ethoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone is CCOC[C@H]1CN(C(=O)CC2=CCCCC2)Cc2nnn(C)c21.
What is the InChIKey of 2-(cyclohexen-1-yl)-1-[(7S)-7-(ethoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone?
The InChIKey is DYRXFSOLNUEEIC-CQSZACIVSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-3-23-12-14-10-21(11-15-17(14)20(2)19-18-15)16(22)9-13-7-5-4-6-8-13/h7,14H,3-6,8-12H2,1-2H3/t14-/m1/s1.
What are the key properties of 2-(cyclohexen-1-yl)-1-[(7S)-7-(ethoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone?
2-(cyclohexen-1-yl)-1-[(7S)-7-(ethoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone has a molecular weight of 318.42 g/mol, XLogP of 2.17, 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-[(7S)-7-(ethoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 97468638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).