2-[3-chloro-4-[4-ethyl-2-(1H-1,2,4-triazol-5-ylmethyl)-1,3-dioxolan-2-yl]phenoxy]pyridine

C19H19ClN4O3 — CID 70414655

IUPAC2-[3-chloro-4-[4-ethyl-2-(1H-1,2,4-triazol-5-ylmethyl)-1,3-dioxolan-2-yl]phenoxy]pyridine
SMILESCCC1COC(Cc2ncn[nH]2)(c2ccc(Oc3ccccn3)cc2Cl)O1
InChIInChI=1S/C19H19ClN4O3/c1-2-13-11-25-19(27-13,10-17-22-12-23-24-17)15-7-6-14(9-16(15)20)26-18-5-3-4-8-21-18/h3-9,12-13H,2,10-11H2,1H3,(H,22,23,24)
InChIKeyZUVMZYKLUBBFOR-UHFFFAOYSA-N
MW386.84 g/mol
LogP3.87
Rot. Bonds6

About 2-[3-chloro-4-[4-ethyl-2-(1H-1,2,4-triazol-5-ylmethyl)-1,3-dioxolan-2-yl]phenoxy]pyridine

2-[3-chloro-4-[4-ethyl-2-(1H-1,2,4-triazol-5-ylmethyl)-1,3-dioxolan-2-yl]phenoxy]pyridine (PubChem CID 70414655) has the molecular formula C19H19ClN4O3 and a molecular weight of 386.84 g/mol. Its IUPAC name is 2-[3-chloro-4-[4-ethyl-2-(1H-1,2,4-triazol-5-ylmethyl)-1,3-dioxolan-2-yl]phenoxy]pyridine.

Molecular Properties

Compound Name2-[3-chloro-4-[4-ethyl-2-(1H-1,2,4-triazol-5-ylmethyl)-1,3-dioxolan-2-yl]phenoxy]pyridine
PubChem CID70414655
Molecular FormulaC19H19ClN4O3
Molecular Weight386.84 g/mol
Exact Mass386.11
IUPAC Name2-[3-chloro-4-[4-ethyl-2-(1H-1,2,4-triazol-5-ylmethyl)-1,3-dioxolan-2-yl]phenoxy]pyridine
SMILESCCC1COC(Cc2ncn[nH]2)(c2ccc(Oc3ccccn3)cc2Cl)O1
InChIInChI=1S/C19H19ClN4O3/c1-2-13-11-25-19(27-13,10-17-22-12-23-24-17)15-7-6-14(9-16(15)20)26-18-5-3-4-8-21-18/h3-9,12-13H,2,10-11H2,1H3,(H,22,23,24)
InChIKeyZUVMZYKLUBBFOR-UHFFFAOYSA-N
XLogP3.87
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[4-ethyl-2-(1H-1,2,4-triazol-5-ylmethyl)-1,3-dioxolan-2-yl]phenoxy]pyridine?
The IUPAC name of 2-[3-chloro-4-[4-ethyl-2-(1H-1,2,4-triazol-5-ylmethyl)-1,3-dioxolan-2-yl]phenoxy]pyridine (CID 70414655) is 2-[3-chloro-4-[4-ethyl-2-(1H-1,2,4-triazol-5-ylmethyl)-1,3-dioxolan-2-yl]phenoxy]pyridine.
What is the SMILES notation for 2-[3-chloro-4-[4-ethyl-2-(1H-1,2,4-triazol-5-ylmethyl)-1,3-dioxolan-2-yl]phenoxy]pyridine?
The canonical SMILES for 2-[3-chloro-4-[4-ethyl-2-(1H-1,2,4-triazol-5-ylmethyl)-1,3-dioxolan-2-yl]phenoxy]pyridine is CCC1COC(Cc2ncn[nH]2)(c2ccc(Oc3ccccn3)cc2Cl)O1.
What is the InChIKey of 2-[3-chloro-4-[4-ethyl-2-(1H-1,2,4-triazol-5-ylmethyl)-1,3-dioxolan-2-yl]phenoxy]pyridine?
The InChIKey is ZUVMZYKLUBBFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3/c1-2-13-11-25-19(27-13,10-17-22-12-23-24-17)15-7-6-14(9-16(15)20)26-18-5-3-4-8-21-18/h3-9,12-13H,2,10-11H2,1H3,(H,22,23,24).
What are the key properties of 2-[3-chloro-4-[4-ethyl-2-(1H-1,2,4-triazol-5-ylmethyl)-1,3-dioxolan-2-yl]phenoxy]pyridine?
2-[3-chloro-4-[4-ethyl-2-(1H-1,2,4-triazol-5-ylmethyl)-1,3-dioxolan-2-yl]phenoxy]pyridine has a molecular weight of 386.84 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[4-ethyl-2-(1H-1,2,4-triazol-5-ylmethyl)-1,3-dioxolan-2-yl]phenoxy]pyridine is sourced from PubChem (CID 70414655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).