[1-methyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(6-methyl-2-pyridinyl)methanone

C17H21N5O2 — CID 134072182

IUPAC[1-methyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(6-methyl-2-pyridinyl)methanone
SMILESC=CCOCC1c2nnn(C)c2CCN1C(=O)c1cccc(C)n1
InChIInChI=1S/C17H21N5O2/c1-4-10-24-11-15-16-14(21(3)20-19-16)8-9-22(15)17(23)13-7-5-6-12(2)18-13/h4-7,15H,1,8-11H2,2-3H3
InChIKeyMFZLMSDJYXGDPC-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.46
Rot. Bonds5

About [1-methyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(6-methyl-2-pyridinyl)methanone

[1-methyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(6-methyl-2-pyridinyl)methanone (PubChem CID 134072182) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is [1-methyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(6-methyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[1-methyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(6-methyl-2-pyridinyl)methanone
PubChem CID134072182
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name[1-methyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(6-methyl-2-pyridinyl)methanone
SMILESC=CCOCC1c2nnn(C)c2CCN1C(=O)c1cccc(C)n1
InChIInChI=1S/C17H21N5O2/c1-4-10-24-11-15-16-14(21(3)20-19-16)8-9-22(15)17(23)13-7-5-6-12(2)18-13/h4-7,15H,1,8-11H2,2-3H3
InChIKeyMFZLMSDJYXGDPC-UHFFFAOYSA-N
XLogP1.46
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [1-methyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(6-methyl-2-pyridinyl)methanone?
The IUPAC name of [1-methyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(6-methyl-2-pyridinyl)methanone (CID 134072182) is [1-methyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(6-methyl-2-pyridinyl)methanone.
What is the SMILES notation for [1-methyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(6-methyl-2-pyridinyl)methanone?
The canonical SMILES for [1-methyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(6-methyl-2-pyridinyl)methanone is C=CCOCC1c2nnn(C)c2CCN1C(=O)c1cccc(C)n1.
What is the InChIKey of [1-methyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(6-methyl-2-pyridinyl)methanone?
The InChIKey is MFZLMSDJYXGDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-4-10-24-11-15-16-14(21(3)20-19-16)8-9-22(15)17(23)13-7-5-6-12(2)18-13/h4-7,15H,1,8-11H2,2-3H3.
What are the key properties of [1-methyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(6-methyl-2-pyridinyl)methanone?
[1-methyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(6-methyl-2-pyridinyl)methanone has a molecular weight of 327.39 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(6-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 134072182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).