3-(4-fluorophenyl)-5-[(4-fluorophenyl)methoxy]-4-methyl-1,2,4-triazole

C16H13F2N3O — CID 11666588

IUPAC3-(4-fluorophenyl)-5-[(4-fluorophenyl)methoxy]-4-methyl-1,2,4-triazole
SMILESCn1c(OCc2ccc(F)cc2)nnc1-c1ccc(F)cc1
InChIInChI=1S/C16H13F2N3O/c1-21-15(12-4-8-14(18)9-5-12)19-20-16(21)22-10-11-2-6-13(17)7-3-11/h2-9H,10H2,1H3
InChIKeyQJNIBSBVLSWWFC-UHFFFAOYSA-N
MW301.30 g/mol
LogP3.34
Rot. Bonds4

About 3-(4-fluorophenyl)-5-[(4-fluorophenyl)methoxy]-4-methyl-1,2,4-triazole

3-(4-fluorophenyl)-5-[(4-fluorophenyl)methoxy]-4-methyl-1,2,4-triazole (PubChem CID 11666588) has the molecular formula C16H13F2N3O and a molecular weight of 301.30 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-[(4-fluorophenyl)methoxy]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-[(4-fluorophenyl)methoxy]-4-methyl-1,2,4-triazole
PubChem CID11666588
Molecular FormulaC16H13F2N3O
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name3-(4-fluorophenyl)-5-[(4-fluorophenyl)methoxy]-4-methyl-1,2,4-triazole
SMILESCn1c(OCc2ccc(F)cc2)nnc1-c1ccc(F)cc1
InChIInChI=1S/C16H13F2N3O/c1-21-15(12-4-8-14(18)9-5-12)19-20-16(21)22-10-11-2-6-13(17)7-3-11/h2-9H,10H2,1H3
InChIKeyQJNIBSBVLSWWFC-UHFFFAOYSA-N
XLogP3.34
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-[(4-fluorophenyl)methoxy]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(4-fluorophenyl)-5-[(4-fluorophenyl)methoxy]-4-methyl-1,2,4-triazole (CID 11666588) is 3-(4-fluorophenyl)-5-[(4-fluorophenyl)methoxy]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-fluorophenyl)-5-[(4-fluorophenyl)methoxy]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(4-fluorophenyl)-5-[(4-fluorophenyl)methoxy]-4-methyl-1,2,4-triazole is Cn1c(OCc2ccc(F)cc2)nnc1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-5-[(4-fluorophenyl)methoxy]-4-methyl-1,2,4-triazole?
The InChIKey is QJNIBSBVLSWWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O/c1-21-15(12-4-8-14(18)9-5-12)19-20-16(21)22-10-11-2-6-13(17)7-3-11/h2-9H,10H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-5-[(4-fluorophenyl)methoxy]-4-methyl-1,2,4-triazole?
3-(4-fluorophenyl)-5-[(4-fluorophenyl)methoxy]-4-methyl-1,2,4-triazole has a molecular weight of 301.30 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-[(4-fluorophenyl)methoxy]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 11666588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).