1-(2-chlorophenyl)-4-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]tetrazol-5-one

C18H15ClN6O4 — CID 71835264

IUPAC1-(2-chlorophenyl)-4-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]tetrazol-5-one
SMILESCOc1ccc(-c2nnc(Cn3nnn(-c4ccccc4Cl)c3=O)o2)cc1OC
InChIInChI=1S/C18H15ClN6O4/c1-27-14-8-7-11(9-15(14)28-2)17-21-20-16(29-17)10-24-18(26)25(23-22-24)13-6-4-3-5-12(13)19/h3-9H,10H2,1-2H3
InChIKeyJLXDZVAYBVHZFT-UHFFFAOYSA-N
MW414.81 g/mol
LogP2.20
Rot. Bonds6

About 1-(2-chlorophenyl)-4-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]tetrazol-5-one

1-(2-chlorophenyl)-4-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]tetrazol-5-one (PubChem CID 71835264) has the molecular formula C18H15ClN6O4 and a molecular weight of 414.81 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-4-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]tetrazol-5-one.

Molecular Properties

Compound Name1-(2-chlorophenyl)-4-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]tetrazol-5-one
PubChem CID71835264
Molecular FormulaC18H15ClN6O4
Molecular Weight414.81 g/mol
Exact Mass414.08
IUPAC Name1-(2-chlorophenyl)-4-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]tetrazol-5-one
SMILESCOc1ccc(-c2nnc(Cn3nnn(-c4ccccc4Cl)c3=O)o2)cc1OC
InChIInChI=1S/C18H15ClN6O4/c1-27-14-8-7-11(9-15(14)28-2)17-21-20-16(29-17)10-24-18(26)25(23-22-24)13-6-4-3-5-12(13)19/h3-9H,10H2,1-2H3
InChIKeyJLXDZVAYBVHZFT-UHFFFAOYSA-N
XLogP2.20
TPSA110.09 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.81
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-4-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]tetrazol-5-one?
The IUPAC name of 1-(2-chlorophenyl)-4-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]tetrazol-5-one (CID 71835264) is 1-(2-chlorophenyl)-4-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]tetrazol-5-one.
What is the SMILES notation for 1-(2-chlorophenyl)-4-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]tetrazol-5-one?
The canonical SMILES for 1-(2-chlorophenyl)-4-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]tetrazol-5-one is COc1ccc(-c2nnc(Cn3nnn(-c4ccccc4Cl)c3=O)o2)cc1OC.
What is the InChIKey of 1-(2-chlorophenyl)-4-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]tetrazol-5-one?
The InChIKey is JLXDZVAYBVHZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6O4/c1-27-14-8-7-11(9-15(14)28-2)17-21-20-16(29-17)10-24-18(26)25(23-22-24)13-6-4-3-5-12(13)19/h3-9H,10H2,1-2H3.
What are the key properties of 1-(2-chlorophenyl)-4-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]tetrazol-5-one?
1-(2-chlorophenyl)-4-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]tetrazol-5-one has a molecular weight of 414.81 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-4-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]tetrazol-5-one is sourced from PubChem (CID 71835264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).