4-[4-methyl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]pyridine

C12H14N4O2 — CID 174497026

IUPAC4-[4-methyl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]pyridine
SMILESCC1COC(Cn2cncn2)(c2ccncc2)O1
InChIInChI=1S/C12H14N4O2/c1-10-6-17-12(18-10,7-16-9-14-8-15-16)11-2-4-13-5-3-11/h2-5,8-10H,6-7H2,1H3
InChIKeyNYKQXTHISAJYON-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.96
Rot. Bonds3

About 4-[4-methyl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]pyridine

4-[4-methyl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]pyridine (PubChem CID 174497026) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 4-[4-methyl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]pyridine.

Molecular Properties

Compound Name4-[4-methyl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]pyridine
PubChem CID174497026
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name4-[4-methyl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]pyridine
SMILESCC1COC(Cn2cncn2)(c2ccncc2)O1
InChIInChI=1S/C12H14N4O2/c1-10-6-17-12(18-10,7-16-9-14-8-15-16)11-2-4-13-5-3-11/h2-5,8-10H,6-7H2,1H3
InChIKeyNYKQXTHISAJYON-UHFFFAOYSA-N
XLogP0.96
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]pyridine?
The IUPAC name of 4-[4-methyl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]pyridine (CID 174497026) is 4-[4-methyl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]pyridine.
What is the SMILES notation for 4-[4-methyl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]pyridine?
The canonical SMILES for 4-[4-methyl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]pyridine is CC1COC(Cn2cncn2)(c2ccncc2)O1.
What is the InChIKey of 4-[4-methyl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]pyridine?
The InChIKey is NYKQXTHISAJYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-10-6-17-12(18-10,7-16-9-14-8-15-16)11-2-4-13-5-3-11/h2-5,8-10H,6-7H2,1H3.
What are the key properties of 4-[4-methyl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]pyridine?
4-[4-methyl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]pyridine has a molecular weight of 246.27 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]pyridine is sourced from PubChem (CID 174497026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).