6-(3-phenylsulfanylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one

C18H13N5OS — CID 135409519

IUPAC6-(3-phenylsulfanylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
SMILESO=c1[nH]c(-c2cccc(Sc3ccccc3)c2)ccc1-c1nn[nH]n1
InChIInChI=1S/C18H13N5OS/c24-18-15(17-20-22-23-21-17)9-10-16(19-18)12-5-4-8-14(11-12)25-13-6-2-1-3-7-13/h1-11H,(H,19,24)(H,20,21,22,23)
InChIKeyCJLQLJZJYIANHR-UHFFFAOYSA-N
MW347.40 g/mol
LogP3.37
Rot. Bonds4

About 6-(3-phenylsulfanylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one

6-(3-phenylsulfanylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one (PubChem CID 135409519) has the molecular formula C18H13N5OS and a molecular weight of 347.40 g/mol. Its IUPAC name is 6-(3-phenylsulfanylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name6-(3-phenylsulfanylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
PubChem CID135409519
Molecular FormulaC18H13N5OS
Molecular Weight347.40 g/mol
Exact Mass347.08
IUPAC Name6-(3-phenylsulfanylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
SMILESO=c1[nH]c(-c2cccc(Sc3ccccc3)c2)ccc1-c1nn[nH]n1
InChIInChI=1S/C18H13N5OS/c24-18-15(17-20-22-23-21-17)9-10-16(19-18)12-5-4-8-14(11-12)25-13-6-2-1-3-7-13/h1-11H,(H,19,24)(H,20,21,22,23)
InChIKeyCJLQLJZJYIANHR-UHFFFAOYSA-N
XLogP3.37
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-phenylsulfanylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one?
The IUPAC name of 6-(3-phenylsulfanylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one (CID 135409519) is 6-(3-phenylsulfanylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one.
What is the SMILES notation for 6-(3-phenylsulfanylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one?
The canonical SMILES for 6-(3-phenylsulfanylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one is O=c1[nH]c(-c2cccc(Sc3ccccc3)c2)ccc1-c1nn[nH]n1.
What is the InChIKey of 6-(3-phenylsulfanylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one?
The InChIKey is CJLQLJZJYIANHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5OS/c24-18-15(17-20-22-23-21-17)9-10-16(19-18)12-5-4-8-14(11-12)25-13-6-2-1-3-7-13/h1-11H,(H,19,24)(H,20,21,22,23).
What are the key properties of 6-(3-phenylsulfanylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one?
6-(3-phenylsulfanylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one has a molecular weight of 347.40 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-phenylsulfanylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one is sourced from PubChem (CID 135409519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).