3-hydroxy-1-(1-phenylsulfanylpyrrol-2-yl)-3-(2H-tetrazol-5-yl)prop-2-en-1-one

C14H11N5O2S — CID 69139091

IUPAC3-hydroxy-1-(1-phenylsulfanylpyrrol-2-yl)-3-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1nn[nH]n1)c1cccn1Sc1ccccc1
InChIInChI=1S/C14H11N5O2S/c20-12(9-13(21)14-15-17-18-16-14)11-7-4-8-19(11)22-10-5-2-1-3-6-10/h1-9,21H,(H,15,16,17,18)
InChIKeyZMGFTAYVFQZKTQ-UHFFFAOYSA-N
MW313.34 g/mol
LogP2.34
Rot. Bonds5

About 3-hydroxy-1-(1-phenylsulfanylpyrrol-2-yl)-3-(2H-tetrazol-5-yl)prop-2-en-1-one

3-hydroxy-1-(1-phenylsulfanylpyrrol-2-yl)-3-(2H-tetrazol-5-yl)prop-2-en-1-one (PubChem CID 69139091) has the molecular formula C14H11N5O2S and a molecular weight of 313.34 g/mol. Its IUPAC name is 3-hydroxy-1-(1-phenylsulfanylpyrrol-2-yl)-3-(2H-tetrazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-1-(1-phenylsulfanylpyrrol-2-yl)-3-(2H-tetrazol-5-yl)prop-2-en-1-one
PubChem CID69139091
Molecular FormulaC14H11N5O2S
Molecular Weight313.34 g/mol
Exact Mass313.06
IUPAC Name3-hydroxy-1-(1-phenylsulfanylpyrrol-2-yl)-3-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1nn[nH]n1)c1cccn1Sc1ccccc1
InChIInChI=1S/C14H11N5O2S/c20-12(9-13(21)14-15-17-18-16-14)11-7-4-8-19(11)22-10-5-2-1-3-6-10/h1-9,21H,(H,15,16,17,18)
InChIKeyZMGFTAYVFQZKTQ-UHFFFAOYSA-N
XLogP2.34
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-(1-phenylsulfanylpyrrol-2-yl)-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
The IUPAC name of 3-hydroxy-1-(1-phenylsulfanylpyrrol-2-yl)-3-(2H-tetrazol-5-yl)prop-2-en-1-one (CID 69139091) is 3-hydroxy-1-(1-phenylsulfanylpyrrol-2-yl)-3-(2H-tetrazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 3-hydroxy-1-(1-phenylsulfanylpyrrol-2-yl)-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-hydroxy-1-(1-phenylsulfanylpyrrol-2-yl)-3-(2H-tetrazol-5-yl)prop-2-en-1-one is O=C(C=C(O)c1nn[nH]n1)c1cccn1Sc1ccccc1.
What is the InChIKey of 3-hydroxy-1-(1-phenylsulfanylpyrrol-2-yl)-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
The InChIKey is ZMGFTAYVFQZKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O2S/c20-12(9-13(21)14-15-17-18-16-14)11-7-4-8-19(11)22-10-5-2-1-3-6-10/h1-9,21H,(H,15,16,17,18).
What are the key properties of 3-hydroxy-1-(1-phenylsulfanylpyrrol-2-yl)-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
3-hydroxy-1-(1-phenylsulfanylpyrrol-2-yl)-3-(2H-tetrazol-5-yl)prop-2-en-1-one has a molecular weight of 313.34 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-(1-phenylsulfanylpyrrol-2-yl)-3-(2H-tetrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69139091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).