5-benzyl-3-(difluoromethyl)-1-(4-methoxyphenyl)-1,2,4-triazole

C17H15F2N3O — CID 165389898

IUPAC5-benzyl-3-(difluoromethyl)-1-(4-methoxyphenyl)-1,2,4-triazole
SMILESCOc1ccc(-n2nc(C(F)F)nc2Cc2ccccc2)cc1
InChIInChI=1S/C17H15F2N3O/c1-23-14-9-7-13(8-10-14)22-15(20-17(21-22)16(18)19)11-12-5-3-2-4-6-12/h2-10,16H,11H2,1H3
InChIKeyAGBXHCAIUCBGPN-UHFFFAOYSA-N
MW315.32 g/mol
LogP3.80
Rot. Bonds5

About 5-benzyl-3-(difluoromethyl)-1-(4-methoxyphenyl)-1,2,4-triazole

5-benzyl-3-(difluoromethyl)-1-(4-methoxyphenyl)-1,2,4-triazole (PubChem CID 165389898) has the molecular formula C17H15F2N3O and a molecular weight of 315.32 g/mol. Its IUPAC name is 5-benzyl-3-(difluoromethyl)-1-(4-methoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-benzyl-3-(difluoromethyl)-1-(4-methoxyphenyl)-1,2,4-triazole
PubChem CID165389898
Molecular FormulaC17H15F2N3O
Molecular Weight315.32 g/mol
Exact Mass315.12
IUPAC Name5-benzyl-3-(difluoromethyl)-1-(4-methoxyphenyl)-1,2,4-triazole
SMILESCOc1ccc(-n2nc(C(F)F)nc2Cc2ccccc2)cc1
InChIInChI=1S/C17H15F2N3O/c1-23-14-9-7-13(8-10-14)22-15(20-17(21-22)16(18)19)11-12-5-3-2-4-6-12/h2-10,16H,11H2,1H3
InChIKeyAGBXHCAIUCBGPN-UHFFFAOYSA-N
XLogP3.80
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazole
CID 141167246
4-[5-benzyl-3-[[(4-methoxyphenyl)methylamino]methyl]-1,2,4-triazol-1-yl]benzenesulfonamide
CID 59532018
5-[[4-(difluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)-3-(phenoxymethyl)-1,2,4-triazole
CID 155965779
3-[(4-methoxyphenyl)methyl]-4-phenyl-1,2,4-triazole
CID 115393487
2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N,N-diethylacetamide
CID 70779509
2-benzyl-3-(4-methoxyphenyl)quinazolin-4-one
CID 1130557
1-(4-methoxyphenyl)-3-methyl-5-(2-phenylethyl)pyrazole
CID 15505631
4-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)phthalazin-1-one
CID 110192745
1-benzyl-4-methoxybenzene;molecular nitrogen
CID 175140604
1-benzyl-4-methoxybenzene;hexafluoroantimony(1-);hydron
CID 158050824
4-[5-benzyl-3-(methoxymethyl)-1,2,4-triazol-1-yl]benzenesulfonamide
CID 59531826
2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-(2-hydroxyethyl)-N-methylacetamide
CID 70735485

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-(difluoromethyl)-1-(4-methoxyphenyl)-1,2,4-triazole?
The IUPAC name of 5-benzyl-3-(difluoromethyl)-1-(4-methoxyphenyl)-1,2,4-triazole (CID 165389898) is 5-benzyl-3-(difluoromethyl)-1-(4-methoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 5-benzyl-3-(difluoromethyl)-1-(4-methoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 5-benzyl-3-(difluoromethyl)-1-(4-methoxyphenyl)-1,2,4-triazole is COc1ccc(-n2nc(C(F)F)nc2Cc2ccccc2)cc1.
What is the InChIKey of 5-benzyl-3-(difluoromethyl)-1-(4-methoxyphenyl)-1,2,4-triazole?
The InChIKey is AGBXHCAIUCBGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O/c1-23-14-9-7-13(8-10-14)22-15(20-17(21-22)16(18)19)11-12-5-3-2-4-6-12/h2-10,16H,11H2,1H3.
What are the key properties of 5-benzyl-3-(difluoromethyl)-1-(4-methoxyphenyl)-1,2,4-triazole?
5-benzyl-3-(difluoromethyl)-1-(4-methoxyphenyl)-1,2,4-triazole has a molecular weight of 315.32 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-(difluoromethyl)-1-(4-methoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 165389898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).