2-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methyl-5-[3-(triazol-1-yl)prop-1-ynyl]pyridine

C20H23N7O2 — CID 170763187

IUPAC2-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methyl-5-[3-(triazol-1-yl)prop-1-ynyl]pyridine
SMILESCc1cc(C#CCn2ccnn2)cnc1-c1cn(CC2OCC(C)(C)CO2)nn1
InChIInChI=1S/C20H23N7O2/c1-15-9-16(5-4-7-26-8-6-22-24-26)10-21-19(15)17-11-27(25-23-17)12-18-28-13-20(2,3)14-29-18/h6,8-11,18H,7,12-14H2,1-3H3
InChIKeyAMRVKEDPPGKWKQ-UHFFFAOYSA-N
MW393.45 g/mol
LogP1.69
Rot. Bonds4

About 2-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methyl-5-[3-(triazol-1-yl)prop-1-ynyl]pyridine

2-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methyl-5-[3-(triazol-1-yl)prop-1-ynyl]pyridine (PubChem CID 170763187) has the molecular formula C20H23N7O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methyl-5-[3-(triazol-1-yl)prop-1-ynyl]pyridine.

Molecular Properties

Compound Name2-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methyl-5-[3-(triazol-1-yl)prop-1-ynyl]pyridine
PubChem CID170763187
Molecular FormulaC20H23N7O2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC Name2-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methyl-5-[3-(triazol-1-yl)prop-1-ynyl]pyridine
SMILESCc1cc(C#CCn2ccnn2)cnc1-c1cn(CC2OCC(C)(C)CO2)nn1
InChIInChI=1S/C20H23N7O2/c1-15-9-16(5-4-7-26-8-6-22-24-26)10-21-19(15)17-11-27(25-23-17)12-18-28-13-20(2,3)14-29-18/h6,8-11,18H,7,12-14H2,1-3H3
InChIKeyAMRVKEDPPGKWKQ-UHFFFAOYSA-N
XLogP1.69
TPSA92.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 2-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methyl-5-[3-(triazol-1-yl)prop-1-ynyl]pyridine?
The IUPAC name of 2-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methyl-5-[3-(triazol-1-yl)prop-1-ynyl]pyridine (CID 170763187) is 2-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methyl-5-[3-(triazol-1-yl)prop-1-ynyl]pyridine.
What is the SMILES notation for 2-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methyl-5-[3-(triazol-1-yl)prop-1-ynyl]pyridine?
The canonical SMILES for 2-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methyl-5-[3-(triazol-1-yl)prop-1-ynyl]pyridine is Cc1cc(C#CCn2ccnn2)cnc1-c1cn(CC2OCC(C)(C)CO2)nn1.
What is the InChIKey of 2-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methyl-5-[3-(triazol-1-yl)prop-1-ynyl]pyridine?
The InChIKey is AMRVKEDPPGKWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2/c1-15-9-16(5-4-7-26-8-6-22-24-26)10-21-19(15)17-11-27(25-23-17)12-18-28-13-20(2,3)14-29-18/h6,8-11,18H,7,12-14H2,1-3H3.
What are the key properties of 2-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methyl-5-[3-(triazol-1-yl)prop-1-ynyl]pyridine?
2-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methyl-5-[3-(triazol-1-yl)prop-1-ynyl]pyridine has a molecular weight of 393.45 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methyl-5-[3-(triazol-1-yl)prop-1-ynyl]pyridine is sourced from PubChem (CID 170763187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).