3-(4-fluorophenyl)-4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole

C22H18FN3O — CID 3072148

IUPAC3-(4-fluorophenyl)-4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole
SMILESCc1ccc(-n2c(COc3ccccc3)nnc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H18FN3O/c1-16-7-13-19(14-8-16)26-21(15-27-20-5-3-2-4-6-20)24-25-22(26)17-9-11-18(23)12-10-17/h2-14H,15H2,1H3
InChIKeyVNFBMIMUALUBCT-UHFFFAOYSA-N
MW359.40 g/mol
LogP4.96
Rot. Bonds5

About 3-(4-fluorophenyl)-4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole

3-(4-fluorophenyl)-4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole (PubChem CID 3072148) has the molecular formula C22H18FN3O and a molecular weight of 359.40 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole
PubChem CID3072148
Molecular FormulaC22H18FN3O
Molecular Weight359.40 g/mol
Exact Mass359.14
IUPAC Name3-(4-fluorophenyl)-4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole
SMILESCc1ccc(-n2c(COc3ccccc3)nnc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H18FN3O/c1-16-7-13-19(14-8-16)26-21(15-27-20-5-3-2-4-6-20)24-25-22(26)17-9-11-18(23)12-10-17/h2-14H,15H2,1H3
InChIKeyVNFBMIMUALUBCT-UHFFFAOYSA-N
XLogP4.96
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole?
The IUPAC name of 3-(4-fluorophenyl)-4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole (CID 3072148) is 3-(4-fluorophenyl)-4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(4-fluorophenyl)-4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole?
The canonical SMILES for 3-(4-fluorophenyl)-4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole is Cc1ccc(-n2c(COc3ccccc3)nnc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole?
The InChIKey is VNFBMIMUALUBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O/c1-16-7-13-19(14-8-16)26-21(15-27-20-5-3-2-4-6-20)24-25-22(26)17-9-11-18(23)12-10-17/h2-14H,15H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole?
3-(4-fluorophenyl)-4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole has a molecular weight of 359.40 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole is sourced from PubChem (CID 3072148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).