3-[3-(5-prop-2-ynoxytetrazol-1-yl)phenyl]-4H-1,2,4-oxadiazol-5-one

C12H8N6O3 — CID 155663791

IUPAC3-[3-(5-prop-2-ynoxytetrazol-1-yl)phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESC#CCOc1nnnn1-c1cccc(-c2noc(=O)[nH]2)c1
InChIInChI=1S/C12H8N6O3/c1-2-6-20-11-14-16-17-18(11)9-5-3-4-8(7-9)10-13-12(19)21-15-10/h1,3-5,7H,6H2,(H,13,15,19)
InChIKeyDWSMYPBTAFAMHV-UHFFFAOYSA-N
MW284.24 g/mol
LogP0.02
Rot. Bonds4

About 3-[3-(5-prop-2-ynoxytetrazol-1-yl)phenyl]-4H-1,2,4-oxadiazol-5-one

3-[3-(5-prop-2-ynoxytetrazol-1-yl)phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 155663791) has the molecular formula C12H8N6O3 and a molecular weight of 284.24 g/mol. Its IUPAC name is 3-[3-(5-prop-2-ynoxytetrazol-1-yl)phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[3-(5-prop-2-ynoxytetrazol-1-yl)phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID155663791
Molecular FormulaC12H8N6O3
Molecular Weight284.24 g/mol
Exact Mass284.07
IUPAC Name3-[3-(5-prop-2-ynoxytetrazol-1-yl)phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESC#CCOc1nnnn1-c1cccc(-c2noc(=O)[nH]2)c1
InChIInChI=1S/C12H8N6O3/c1-2-6-20-11-14-16-17-18(11)9-5-3-4-8(7-9)10-13-12(19)21-15-10/h1,3-5,7H,6H2,(H,13,15,19)
InChIKeyDWSMYPBTAFAMHV-UHFFFAOYSA-N
XLogP0.02
TPSA111.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-(piperidin-1-ylmethyl)phenyl]-4H-1,2,4-oxadiazol-5-one
CID 146087791
3-[3-[(3R)-3-(methylideneamino)oxypyrrolidin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 137240810
3-[3-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-5-quinoxalin-6-ylpyrazol-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 177236992
5-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
CID 135957054
1-phenyl-5-phenylmethoxytetrazole
CID 5082830
2-morpholin-4-yl-N-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]acetamide
CID 146124344
5-methyl-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-1-(4-phenylphenyl)triazole-4-carboxamide
CID 155946723
3-[4-(difluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one
CID 136952838
5-butoxy-1-phenyltetrazole
CID 3098284
1-(diaminomethylidene)-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]guanidine
CID 168605495
3-[2-(2-ethoxy-4-ethylphenyl)phenyl]-4H-1,2,4-oxadiazol-5-one
CID 173480215
ethane;3-(4-propan-2-ylphenyl)-4H-1,2,4-oxadiazol-5-one
CID 177334069

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-prop-2-ynoxytetrazol-1-yl)phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[3-(5-prop-2-ynoxytetrazol-1-yl)phenyl]-4H-1,2,4-oxadiazol-5-one (CID 155663791) is 3-[3-(5-prop-2-ynoxytetrazol-1-yl)phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[3-(5-prop-2-ynoxytetrazol-1-yl)phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[3-(5-prop-2-ynoxytetrazol-1-yl)phenyl]-4H-1,2,4-oxadiazol-5-one is C#CCOc1nnnn1-c1cccc(-c2noc(=O)[nH]2)c1.
What is the InChIKey of 3-[3-(5-prop-2-ynoxytetrazol-1-yl)phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is DWSMYPBTAFAMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N6O3/c1-2-6-20-11-14-16-17-18(11)9-5-3-4-8(7-9)10-13-12(19)21-15-10/h1,3-5,7H,6H2,(H,13,15,19).
What are the key properties of 3-[3-(5-prop-2-ynoxytetrazol-1-yl)phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[3-(5-prop-2-ynoxytetrazol-1-yl)phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 284.24 g/mol, XLogP of 0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-prop-2-ynoxytetrazol-1-yl)phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 155663791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).