4-(diethoxymethyl)-1-(4-fluoro-3-methoxyphenyl)triazole

C14H18FN3O3 — CID 114841032

IUPAC4-(diethoxymethyl)-1-(4-fluoro-3-methoxyphenyl)triazole
SMILESCCOC(OCC)c1cn(-c2ccc(F)c(OC)c2)nn1
InChIInChI=1S/C14H18FN3O3/c1-4-20-14(21-5-2)12-9-18(17-16-12)10-6-7-11(15)13(8-10)19-3/h6-9,14H,4-5H2,1-3H3
InChIKeyXZMRHOQEBHQJOR-UHFFFAOYSA-N
MW295.31 g/mol
LogP2.49
Rot. Bonds7

About 4-(diethoxymethyl)-1-(4-fluoro-3-methoxyphenyl)triazole

4-(diethoxymethyl)-1-(4-fluoro-3-methoxyphenyl)triazole (PubChem CID 114841032) has the molecular formula C14H18FN3O3 and a molecular weight of 295.31 g/mol. Its IUPAC name is 4-(diethoxymethyl)-1-(4-fluoro-3-methoxyphenyl)triazole.

Molecular Properties

Compound Name4-(diethoxymethyl)-1-(4-fluoro-3-methoxyphenyl)triazole
PubChem CID114841032
Molecular FormulaC14H18FN3O3
Molecular Weight295.31 g/mol
Exact Mass295.13
IUPAC Name4-(diethoxymethyl)-1-(4-fluoro-3-methoxyphenyl)triazole
SMILESCCOC(OCC)c1cn(-c2ccc(F)c(OC)c2)nn1
InChIInChI=1S/C14H18FN3O3/c1-4-20-14(21-5-2)12-9-18(17-16-12)10-6-7-11(15)13(8-10)19-3/h6-9,14H,4-5H2,1-3H3
InChIKeyXZMRHOQEBHQJOR-UHFFFAOYSA-N
XLogP2.49
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(diethoxymethyl)-1-(4-fluoro-3-methoxyphenyl)triazole?
The IUPAC name of 4-(diethoxymethyl)-1-(4-fluoro-3-methoxyphenyl)triazole (CID 114841032) is 4-(diethoxymethyl)-1-(4-fluoro-3-methoxyphenyl)triazole.
What is the SMILES notation for 4-(diethoxymethyl)-1-(4-fluoro-3-methoxyphenyl)triazole?
The canonical SMILES for 4-(diethoxymethyl)-1-(4-fluoro-3-methoxyphenyl)triazole is CCOC(OCC)c1cn(-c2ccc(F)c(OC)c2)nn1.
What is the InChIKey of 4-(diethoxymethyl)-1-(4-fluoro-3-methoxyphenyl)triazole?
The InChIKey is XZMRHOQEBHQJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O3/c1-4-20-14(21-5-2)12-9-18(17-16-12)10-6-7-11(15)13(8-10)19-3/h6-9,14H,4-5H2,1-3H3.
What are the key properties of 4-(diethoxymethyl)-1-(4-fluoro-3-methoxyphenyl)triazole?
4-(diethoxymethyl)-1-(4-fluoro-3-methoxyphenyl)triazole has a molecular weight of 295.31 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethoxymethyl)-1-(4-fluoro-3-methoxyphenyl)triazole is sourced from PubChem (CID 114841032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).