2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

C16H17N5O2S — CID 2108231

IUPAC2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CSc2nnnn2-c2ccc(O)cc2)c(C)n1C
InChIInChI=1S/C16H17N5O2S/c1-10-8-14(11(2)20(10)3)15(23)9-24-16-17-18-19-21(16)12-4-6-13(22)7-5-12/h4-8,22H,9H2,1-3H3
InChIKeyJSIMIGHUIYWTAD-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.30
Rot. Bonds5

About 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (PubChem CID 2108231) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
PubChem CID2108231
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Name2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CSc2nnnn2-c2ccc(O)cc2)c(C)n1C
InChIInChI=1S/C16H17N5O2S/c1-10-8-14(11(2)20(10)3)15(23)9-24-16-17-18-19-21(16)12-4-6-13(22)7-5-12/h4-8,22H,9H2,1-3H3
InChIKeyJSIMIGHUIYWTAD-UHFFFAOYSA-N
XLogP2.30
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (CID 2108231) is 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is Cc1cc(C(=O)CSc2nnnn2-c2ccc(O)cc2)c(C)n1C.
What is the InChIKey of 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The InChIKey is JSIMIGHUIYWTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S/c1-10-8-14(11(2)20(10)3)15(23)9-24-16-17-18-19-21(16)12-4-6-13(22)7-5-12/h4-8,22H,9H2,1-3H3.
What are the key properties of 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone has a molecular weight of 343.41 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 2108231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).