5-(2-cyclopropylethynyl)-2-[1-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]triazol-4-yl]-3-methylpyridine

C20H24N4O2 — CID 164858354

IUPAC5-(2-cyclopropylethynyl)-2-[1-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]triazol-4-yl]-3-methylpyridine
SMILESCc1cc(C#CC2CC2)cnc1-c1cn(CC2COC(C)(C)OC2)nn1
InChIInChI=1S/C20H24N4O2/c1-14-8-16(7-6-15-4-5-15)9-21-19(14)18-11-24(23-22-18)10-17-12-25-20(2,3)26-13-17/h8-9,11,15,17H,4-5,10,12-13H2,1-3H3
InChIKeyBNWSCAOFNPTWBE-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.81
Rot. Bonds3

About 5-(2-cyclopropylethynyl)-2-[1-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]triazol-4-yl]-3-methylpyridine

5-(2-cyclopropylethynyl)-2-[1-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]triazol-4-yl]-3-methylpyridine (PubChem CID 164858354) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 5-(2-cyclopropylethynyl)-2-[1-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]triazol-4-yl]-3-methylpyridine.

Molecular Properties

Compound Name5-(2-cyclopropylethynyl)-2-[1-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]triazol-4-yl]-3-methylpyridine
PubChem CID164858354
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name5-(2-cyclopropylethynyl)-2-[1-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]triazol-4-yl]-3-methylpyridine
SMILESCc1cc(C#CC2CC2)cnc1-c1cn(CC2COC(C)(C)OC2)nn1
InChIInChI=1S/C20H24N4O2/c1-14-8-16(7-6-15-4-5-15)9-21-19(14)18-11-24(23-22-18)10-17-12-25-20(2,3)26-13-17/h8-9,11,15,17H,4-5,10,12-13H2,1-3H3
InChIKeyBNWSCAOFNPTWBE-UHFFFAOYSA-N
XLogP2.81
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclopropylethynyl)-2-[1-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]triazol-4-yl]-3-methylpyridine?
The IUPAC name of 5-(2-cyclopropylethynyl)-2-[1-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]triazol-4-yl]-3-methylpyridine (CID 164858354) is 5-(2-cyclopropylethynyl)-2-[1-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]triazol-4-yl]-3-methylpyridine.
What is the SMILES notation for 5-(2-cyclopropylethynyl)-2-[1-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]triazol-4-yl]-3-methylpyridine?
The canonical SMILES for 5-(2-cyclopropylethynyl)-2-[1-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]triazol-4-yl]-3-methylpyridine is Cc1cc(C#CC2CC2)cnc1-c1cn(CC2COC(C)(C)OC2)nn1.
What is the InChIKey of 5-(2-cyclopropylethynyl)-2-[1-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]triazol-4-yl]-3-methylpyridine?
The InChIKey is BNWSCAOFNPTWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-14-8-16(7-6-15-4-5-15)9-21-19(14)18-11-24(23-22-18)10-17-12-25-20(2,3)26-13-17/h8-9,11,15,17H,4-5,10,12-13H2,1-3H3.
What are the key properties of 5-(2-cyclopropylethynyl)-2-[1-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]triazol-4-yl]-3-methylpyridine?
5-(2-cyclopropylethynyl)-2-[1-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]triazol-4-yl]-3-methylpyridine has a molecular weight of 352.44 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclopropylethynyl)-2-[1-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]triazol-4-yl]-3-methylpyridine is sourced from PubChem (CID 164858354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).