3-(2-phenylsulfanyl-1H-pyrrol-3-yl)-1-(2H-tetrazol-5-yl)propane-1,2-dione

C14H11N5O2S — CID 69138095

IUPAC3-(2-phenylsulfanyl-1H-pyrrol-3-yl)-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1cc[nH]c1Sc1ccccc1)C(=O)c1nn[nH]n1
InChIInChI=1S/C14H11N5O2S/c20-11(12(21)13-16-18-19-17-13)8-9-6-7-15-14(9)22-10-4-2-1-3-5-10/h1-7,15H,8H2,(H,16,17,18,19)
InChIKeyIPMROJPTJAGBSX-UHFFFAOYSA-N
MW313.34 g/mol
LogP1.67
Rot. Bonds6

About 3-(2-phenylsulfanyl-1H-pyrrol-3-yl)-1-(2H-tetrazol-5-yl)propane-1,2-dione

3-(2-phenylsulfanyl-1H-pyrrol-3-yl)-1-(2H-tetrazol-5-yl)propane-1,2-dione (PubChem CID 69138095) has the molecular formula C14H11N5O2S and a molecular weight of 313.34 g/mol. Its IUPAC name is 3-(2-phenylsulfanyl-1H-pyrrol-3-yl)-1-(2H-tetrazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-(2-phenylsulfanyl-1H-pyrrol-3-yl)-1-(2H-tetrazol-5-yl)propane-1,2-dione
PubChem CID69138095
Molecular FormulaC14H11N5O2S
Molecular Weight313.34 g/mol
Exact Mass313.06
IUPAC Name3-(2-phenylsulfanyl-1H-pyrrol-3-yl)-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1cc[nH]c1Sc1ccccc1)C(=O)c1nn[nH]n1
InChIInChI=1S/C14H11N5O2S/c20-11(12(21)13-16-18-19-17-13)8-9-6-7-15-14(9)22-10-4-2-1-3-5-10/h1-7,15H,8H2,(H,16,17,18,19)
InChIKeyIPMROJPTJAGBSX-UHFFFAOYSA-N
XLogP1.67
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[5-[(3-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69137863
3-[4-(4-fluorophenyl)sulfonyl-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69137975
3-[5-(4-fluorophenyl)sulfonyl-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138317
3-[3-[(2-fluorophenyl)methyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138894
3-[5-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138906
3-[5-(4-fluorophenyl)sulfonyl-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138978
3-[2-[(2-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69139239
3-[4-[(3-fluorophenyl)methyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69139441
3-[3-[(3-fluorophenyl)methyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69139748
3-[5-[(2-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69139758
3-[2-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69139835
3-[4-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69140346

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylsulfanyl-1H-pyrrol-3-yl)-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-(2-phenylsulfanyl-1H-pyrrol-3-yl)-1-(2H-tetrazol-5-yl)propane-1,2-dione (CID 69138095) is 3-(2-phenylsulfanyl-1H-pyrrol-3-yl)-1-(2H-tetrazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-(2-phenylsulfanyl-1H-pyrrol-3-yl)-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-(2-phenylsulfanyl-1H-pyrrol-3-yl)-1-(2H-tetrazol-5-yl)propane-1,2-dione is O=C(Cc1cc[nH]c1Sc1ccccc1)C(=O)c1nn[nH]n1.
What is the InChIKey of 3-(2-phenylsulfanyl-1H-pyrrol-3-yl)-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The InChIKey is IPMROJPTJAGBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O2S/c20-11(12(21)13-16-18-19-17-13)8-9-6-7-15-14(9)22-10-4-2-1-3-5-10/h1-7,15H,8H2,(H,16,17,18,19).
What are the key properties of 3-(2-phenylsulfanyl-1H-pyrrol-3-yl)-1-(2H-tetrazol-5-yl)propane-1,2-dione?
3-(2-phenylsulfanyl-1H-pyrrol-3-yl)-1-(2H-tetrazol-5-yl)propane-1,2-dione has a molecular weight of 313.34 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylsulfanyl-1H-pyrrol-3-yl)-1-(2H-tetrazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69138095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).