2-[(1S)-cyclopent-2-en-1-yl]-1-[(7R)-1-methyl-7-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone

C17H24N4O2 — CID 97468668

IUPAC2-[(1S)-cyclopent-2-en-1-yl]-1-[(7R)-1-methyl-7-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone
SMILESC=CCOC[C@@H]1CN(C(=O)C[C@H]2C=CCC2)Cc2nnn(C)c21
InChIInChI=1S/C17H24N4O2/c1-3-8-23-12-14-10-21(11-15-17(14)20(2)19-18-15)16(22)9-13-6-4-5-7-13/h3-4,6,13-14H,1,5,7-12H2,2H3/t13-,14-/m0/s1
InChIKeyHZBCIFHFOKYPJH-KBPBESRZSA-N
MW316.41 g/mol
LogP1.80
Rot. Bonds6

About 2-[(1S)-cyclopent-2-en-1-yl]-1-[(7R)-1-methyl-7-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone

2-[(1S)-cyclopent-2-en-1-yl]-1-[(7R)-1-methyl-7-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone (PubChem CID 97468668) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 2-[(1S)-cyclopent-2-en-1-yl]-1-[(7R)-1-methyl-7-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name2-[(1S)-cyclopent-2-en-1-yl]-1-[(7R)-1-methyl-7-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone
PubChem CID97468668
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name2-[(1S)-cyclopent-2-en-1-yl]-1-[(7R)-1-methyl-7-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone
SMILESC=CCOC[C@@H]1CN(C(=O)C[C@H]2C=CCC2)Cc2nnn(C)c21
InChIInChI=1S/C17H24N4O2/c1-3-8-23-12-14-10-21(11-15-17(14)20(2)19-18-15)16(22)9-13-6-4-5-7-13/h3-4,6,13-14H,1,5,7-12H2,2H3/t13-,14-/m0/s1
InChIKeyHZBCIFHFOKYPJH-KBPBESRZSA-N
XLogP1.80
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[(1S)-cyclopent-2-en-1-yl]-1-[(7R)-1-methyl-7-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone?
The IUPAC name of 2-[(1S)-cyclopent-2-en-1-yl]-1-[(7R)-1-methyl-7-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone (CID 97468668) is 2-[(1S)-cyclopent-2-en-1-yl]-1-[(7R)-1-methyl-7-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 2-[(1S)-cyclopent-2-en-1-yl]-1-[(7R)-1-methyl-7-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone?
The canonical SMILES for 2-[(1S)-cyclopent-2-en-1-yl]-1-[(7R)-1-methyl-7-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone is C=CCOC[C@@H]1CN(C(=O)C[C@H]2C=CCC2)Cc2nnn(C)c21.
What is the InChIKey of 2-[(1S)-cyclopent-2-en-1-yl]-1-[(7R)-1-methyl-7-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone?
The InChIKey is HZBCIFHFOKYPJH-KBPBESRZSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-3-8-23-12-14-10-21(11-15-17(14)20(2)19-18-15)16(22)9-13-6-4-5-7-13/h3-4,6,13-14H,1,5,7-12H2,2H3/t13-,14-/m0/s1.
What are the key properties of 2-[(1S)-cyclopent-2-en-1-yl]-1-[(7R)-1-methyl-7-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone?
2-[(1S)-cyclopent-2-en-1-yl]-1-[(7R)-1-methyl-7-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone has a molecular weight of 316.41 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-cyclopent-2-en-1-yl]-1-[(7R)-1-methyl-7-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 97468668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).