2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(1H-pyrrol-2-yl)ethanone

C14H13N5OS — CID 17445673

IUPAC2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(1H-pyrrol-2-yl)ethanone
SMILESCc1ccc(-n2nnnc2SCC(=O)c2ccc[nH]2)cc1
InChIInChI=1S/C14H13N5OS/c1-10-4-6-11(7-5-10)19-14(16-17-18-19)21-9-13(20)12-3-2-8-15-12/h2-8,15H,9H2,1H3
InChIKeyVOFATBFVTUDGGT-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.27
Rot. Bonds5

About 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(1H-pyrrol-2-yl)ethanone

2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(1H-pyrrol-2-yl)ethanone (PubChem CID 17445673) has the molecular formula C14H13N5OS and a molecular weight of 299.36 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(1H-pyrrol-2-yl)ethanone
PubChem CID17445673
Molecular FormulaC14H13N5OS
Molecular Weight299.36 g/mol
Exact Mass299.08
IUPAC Name2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(1H-pyrrol-2-yl)ethanone
SMILESCc1ccc(-n2nnnc2SCC(=O)c2ccc[nH]2)cc1
InChIInChI=1S/C14H13N5OS/c1-10-4-6-11(7-5-10)19-14(16-17-18-19)21-9-13(20)12-3-2-8-15-12/h2-8,15H,9H2,1H3
InChIKeyVOFATBFVTUDGGT-UHFFFAOYSA-N
XLogP2.27
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(1H-pyrrol-2-yl)ethanone (CID 17445673) is 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(1H-pyrrol-2-yl)ethanone is Cc1ccc(-n2nnnc2SCC(=O)c2ccc[nH]2)cc1.
What is the InChIKey of 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(1H-pyrrol-2-yl)ethanone?
The InChIKey is VOFATBFVTUDGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5OS/c1-10-4-6-11(7-5-10)19-14(16-17-18-19)21-9-13(20)12-3-2-8-15-12/h2-8,15H,9H2,1H3.
What are the key properties of 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(1H-pyrrol-2-yl)ethanone?
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(1H-pyrrol-2-yl)ethanone has a molecular weight of 299.36 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 17445673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).