2-(difluoromethyl)-5-[4-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole

C19H16F2N6O3 — CID 162722330

IUPAC2-(difluoromethyl)-5-[4-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)n2)cc1OC
InChIInChI=1S/C19H16F2N6O3/c1-28-14-8-7-13(9-15(14)29-2)17-22-26-27(25-17)10-11-3-5-12(6-4-11)18-23-24-19(30-18)16(20)21/h3-9,16H,10H2,1-2H3
InChIKeySPGJDCFCXOYSQM-UHFFFAOYSA-N
MW414.37 g/mol
LogP3.39
Rot. Bonds7

About 2-(difluoromethyl)-5-[4-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole

2-(difluoromethyl)-5-[4-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole (PubChem CID 162722330) has the molecular formula C19H16F2N6O3 and a molecular weight of 414.37 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[4-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(difluoromethyl)-5-[4-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole
PubChem CID162722330
Molecular FormulaC19H16F2N6O3
Molecular Weight414.37 g/mol
Exact Mass414.13
IUPAC Name2-(difluoromethyl)-5-[4-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)n2)cc1OC
InChIInChI=1S/C19H16F2N6O3/c1-28-14-8-7-13(9-15(14)29-2)17-22-26-27(25-17)10-11-3-5-12(6-4-11)18-23-24-19(30-18)16(20)21/h3-9,16H,10H2,1-2H3
InChIKeySPGJDCFCXOYSQM-UHFFFAOYSA-N
XLogP3.39
TPSA100.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-[4-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(difluoromethyl)-5-[4-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole (CID 162722330) is 2-(difluoromethyl)-5-[4-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(difluoromethyl)-5-[4-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(difluoromethyl)-5-[4-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole is COc1ccc(-c2nnn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)n2)cc1OC.
What is the InChIKey of 2-(difluoromethyl)-5-[4-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole?
The InChIKey is SPGJDCFCXOYSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N6O3/c1-28-14-8-7-13(9-15(14)29-2)17-22-26-27(25-17)10-11-3-5-12(6-4-11)18-23-24-19(30-18)16(20)21/h3-9,16H,10H2,1-2H3.
What are the key properties of 2-(difluoromethyl)-5-[4-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole?
2-(difluoromethyl)-5-[4-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole has a molecular weight of 414.37 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-[4-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 162722330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).