1-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-phenyltetrazol-5-one

C16H11BrN6O2 — CID 24563827

IUPAC1-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-phenyltetrazol-5-one
SMILESO=c1n(Cc2nnc(-c3ccc(Br)cc3)o2)nnn1-c1ccccc1
InChIInChI=1S/C16H11BrN6O2/c17-12-8-6-11(7-9-12)15-19-18-14(25-15)10-22-16(24)23(21-20-22)13-4-2-1-3-5-13/h1-9H,10H2
InChIKeyPWWLJNLDINBOIN-UHFFFAOYSA-N
MW399.21 g/mol
LogP2.29
Rot. Bonds4

About 1-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-phenyltetrazol-5-one

1-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-phenyltetrazol-5-one (PubChem CID 24563827) has the molecular formula C16H11BrN6O2 and a molecular weight of 399.21 g/mol. Its IUPAC name is 1-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-phenyltetrazol-5-one.

Molecular Properties

Compound Name1-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-phenyltetrazol-5-one
PubChem CID24563827
Molecular FormulaC16H11BrN6O2
Molecular Weight399.21 g/mol
Exact Mass398.01
IUPAC Name1-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-phenyltetrazol-5-one
SMILESO=c1n(Cc2nnc(-c3ccc(Br)cc3)o2)nnn1-c1ccccc1
InChIInChI=1S/C16H11BrN6O2/c17-12-8-6-11(7-9-12)15-19-18-14(25-15)10-22-16(24)23(21-20-22)13-4-2-1-3-5-13/h1-9H,10H2
InChIKeyPWWLJNLDINBOIN-UHFFFAOYSA-N
XLogP2.29
TPSA91.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.21
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-phenyltetrazol-5-one?
The IUPAC name of 1-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-phenyltetrazol-5-one (CID 24563827) is 1-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-phenyltetrazol-5-one.
What is the SMILES notation for 1-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-phenyltetrazol-5-one?
The canonical SMILES for 1-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-phenyltetrazol-5-one is O=c1n(Cc2nnc(-c3ccc(Br)cc3)o2)nnn1-c1ccccc1.
What is the InChIKey of 1-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-phenyltetrazol-5-one?
The InChIKey is PWWLJNLDINBOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN6O2/c17-12-8-6-11(7-9-12)15-19-18-14(25-15)10-22-16(24)23(21-20-22)13-4-2-1-3-5-13/h1-9H,10H2.
What are the key properties of 1-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-phenyltetrazol-5-one?
1-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-phenyltetrazol-5-one has a molecular weight of 399.21 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-phenyltetrazol-5-one is sourced from PubChem (CID 24563827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).