2-(1-phenyltetrazol-5-yl)sulfanylpyrimidine-4-carboxylic acid

C12H8N6O2S — CID 107555143

IUPAC2-(1-phenyltetrazol-5-yl)sulfanylpyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(Sc2nnnn2-c2ccccc2)n1
InChIInChI=1S/C12H8N6O2S/c19-10(20)9-6-7-13-11(14-9)21-12-15-16-17-18(12)8-4-2-1-3-5-8/h1-7H,(H,19,20)
InChIKeyMFFPONFUFAZNJD-UHFFFAOYSA-N
MW300.30 g/mol
LogP1.30
Rot. Bonds4

About 2-(1-phenyltetrazol-5-yl)sulfanylpyrimidine-4-carboxylic acid

2-(1-phenyltetrazol-5-yl)sulfanylpyrimidine-4-carboxylic acid (PubChem CID 107555143) has the molecular formula C12H8N6O2S and a molecular weight of 300.30 g/mol. Its IUPAC name is 2-(1-phenyltetrazol-5-yl)sulfanylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-phenyltetrazol-5-yl)sulfanylpyrimidine-4-carboxylic acid
PubChem CID107555143
Molecular FormulaC12H8N6O2S
Molecular Weight300.30 g/mol
Exact Mass300.04
IUPAC Name2-(1-phenyltetrazol-5-yl)sulfanylpyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(Sc2nnnn2-c2ccccc2)n1
InChIInChI=1S/C12H8N6O2S/c19-10(20)9-6-7-13-11(14-9)21-12-15-16-17-18(12)8-4-2-1-3-5-8/h1-7H,(H,19,20)
InChIKeyMFFPONFUFAZNJD-UHFFFAOYSA-N
XLogP1.30
TPSA106.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1-phenyltetrazol-5-yl)sulfanylpyrimidin-4-amine
CID 116798178
6-(1-phenyltetrazol-5-yl)sulfanylpyrazine-2-carboxylic acid
CID 66449197
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboxylic acid
CID 107555240
(1-phenyltetrazol-5-yl)sulfanylcarbamic acid
CID 19435783
carbonic acid;(1-phenyltetrazol-5-yl)sulfanylmethanethioic S-acid
CID 159162962
1-(4-methylphenyl)-5-(1-phenyltetrazol-5-yl)sulfanyltetrazole
CID 9110390
5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
CID 61397490
S-(1-phenyltetrazol-5-yl)thiohydroxylamine
CID 170760951
1-ethyl-3-(1-phenyltetrazol-5-yl)sulfanylpyrazin-2-one
CID 133446978
S-(1-phenyltetrazol-5-yl) 2-(1-phenyltetrazol-5-yl)sulfanylethanethioate
CID 3359421
2,2-difluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid
CID 81218371
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]acetamide
CID 17325155

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenyltetrazol-5-yl)sulfanylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-(1-phenyltetrazol-5-yl)sulfanylpyrimidine-4-carboxylic acid (CID 107555143) is 2-(1-phenyltetrazol-5-yl)sulfanylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(1-phenyltetrazol-5-yl)sulfanylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(1-phenyltetrazol-5-yl)sulfanylpyrimidine-4-carboxylic acid is O=C(O)c1ccnc(Sc2nnnn2-c2ccccc2)n1.
What is the InChIKey of 2-(1-phenyltetrazol-5-yl)sulfanylpyrimidine-4-carboxylic acid?
The InChIKey is MFFPONFUFAZNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N6O2S/c19-10(20)9-6-7-13-11(14-9)21-12-15-16-17-18(12)8-4-2-1-3-5-8/h1-7H,(H,19,20).
What are the key properties of 2-(1-phenyltetrazol-5-yl)sulfanylpyrimidine-4-carboxylic acid?
2-(1-phenyltetrazol-5-yl)sulfanylpyrimidine-4-carboxylic acid has a molecular weight of 300.30 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenyltetrazol-5-yl)sulfanylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 107555143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).