5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid

C12H9N5O3S — CID 61397490

IUPAC5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CSc2nnnn2-c2ccccc2)on1
InChIInChI=1S/C12H9N5O3S/c18-11(19)10-6-9(20-14-10)7-21-12-13-15-16-17(12)8-4-2-1-3-5-8/h1-6H,7H2,(H,18,19)
InChIKeyOQEMRGBRVWJZIE-UHFFFAOYSA-N
MW303.30 g/mol
LogP1.64
Rot. Bonds5

About 5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid

5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 61397490) has the molecular formula C12H9N5O3S and a molecular weight of 303.30 g/mol. Its IUPAC name is 5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
PubChem CID61397490
Molecular FormulaC12H9N5O3S
Molecular Weight303.30 g/mol
Exact Mass303.04
IUPAC Name5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CSc2nnnn2-c2ccccc2)on1
InChIInChI=1S/C12H9N5O3S/c18-11(19)10-6-9(20-14-10)7-21-12-13-15-16-17(12)8-4-2-1-3-5-8/h1-6H,7H2,(H,18,19)
InChIKeyOQEMRGBRVWJZIE-UHFFFAOYSA-N
XLogP1.64
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-bromo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]benzoic acid
CID 91144824
4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]benzamide
CID 27309581
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]acetamide
CID 17325155
S-(1-phenyltetrazol-5-yl) 2-(1-phenyltetrazol-5-yl)sulfanylethanethioate
CID 3359421
5-[(2-methylphenyl)methylsulfanyl]-1-phenyltetrazole
CID 3638084
5-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-phenyltetrazole
CID 51140263
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetic acid
CID 1132797
2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid
CID 43538118
6-chloro-7-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one
CID 7465426
2-chloro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]pyridine
CID 62047182
3-(2-chlorophenyl)-5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 9033418
4-[5-[(2-bromophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid
CID 1389211

Frequently Asked Questions

What is the IUPAC name of 5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid (CID 61397490) is 5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(CSc2nnnn2-c2ccccc2)on1.
What is the InChIKey of 5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is OQEMRGBRVWJZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O3S/c18-11(19)10-6-9(20-14-10)7-21-12-13-15-16-17(12)8-4-2-1-3-5-8/h1-6H,7H2,(H,18,19).
What are the key properties of 5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid?
5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 303.30 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 61397490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).