4-(diethoxymethyl)-1-(5-fluoro-2-methylphenyl)triazole

C14H18FN3O2 — CID 66214812

IUPAC4-(diethoxymethyl)-1-(5-fluoro-2-methylphenyl)triazole
SMILESCCOC(OCC)c1cn(-c2cc(F)ccc2C)nn1
InChIInChI=1S/C14H18FN3O2/c1-4-19-14(20-5-2)12-9-18(17-16-12)13-8-11(15)7-6-10(13)3/h6-9,14H,4-5H2,1-3H3
InChIKeyLEMDBVSYGOIEKC-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.79
Rot. Bonds6

About 4-(diethoxymethyl)-1-(5-fluoro-2-methylphenyl)triazole

4-(diethoxymethyl)-1-(5-fluoro-2-methylphenyl)triazole (PubChem CID 66214812) has the molecular formula C14H18FN3O2 and a molecular weight of 279.31 g/mol. Its IUPAC name is 4-(diethoxymethyl)-1-(5-fluoro-2-methylphenyl)triazole.

Molecular Properties

Compound Name4-(diethoxymethyl)-1-(5-fluoro-2-methylphenyl)triazole
PubChem CID66214812
Molecular FormulaC14H18FN3O2
Molecular Weight279.31 g/mol
Exact Mass279.14
IUPAC Name4-(diethoxymethyl)-1-(5-fluoro-2-methylphenyl)triazole
SMILESCCOC(OCC)c1cn(-c2cc(F)ccc2C)nn1
InChIInChI=1S/C14H18FN3O2/c1-4-19-14(20-5-2)12-9-18(17-16-12)13-8-11(15)7-6-10(13)3/h6-9,14H,4-5H2,1-3H3
InChIKeyLEMDBVSYGOIEKC-UHFFFAOYSA-N
XLogP2.79
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(5-fluoro-2-methylphenyl)triazole?
The IUPAC name of 4-(diethoxymethyl)-1-(5-fluoro-2-methylphenyl)triazole (CID 66214812) is 4-(diethoxymethyl)-1-(5-fluoro-2-methylphenyl)triazole.
What is the SMILES notation for 4-(diethoxymethyl)-1-(5-fluoro-2-methylphenyl)triazole?
The canonical SMILES for 4-(diethoxymethyl)-1-(5-fluoro-2-methylphenyl)triazole is CCOC(OCC)c1cn(-c2cc(F)ccc2C)nn1.
What is the InChIKey of 4-(diethoxymethyl)-1-(5-fluoro-2-methylphenyl)triazole?
The InChIKey is LEMDBVSYGOIEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2/c1-4-19-14(20-5-2)12-9-18(17-16-12)13-8-11(15)7-6-10(13)3/h6-9,14H,4-5H2,1-3H3.
What are the key properties of 4-(diethoxymethyl)-1-(5-fluoro-2-methylphenyl)triazole?
4-(diethoxymethyl)-1-(5-fluoro-2-methylphenyl)triazole has a molecular weight of 279.31 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethoxymethyl)-1-(5-fluoro-2-methylphenyl)triazole is sourced from PubChem (CID 66214812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).