3-[1-(4-chlorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one

C15H11ClN4O4S — CID 69138035

IUPAC3-[1-(4-chlorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1ccn(S(=O)(=O)c2ccc(Cl)cc2)c1)c1ncn[nH]1
InChIInChI=1S/C15H11ClN4O4S/c16-11-1-3-12(4-2-11)25(23,24)20-6-5-10(8-20)13(21)7-14(22)15-17-9-18-19-15/h1-9,21H,(H,17,18,19)
InChIKeyDOBYUDMDYBRQAC-UHFFFAOYSA-N
MW378.80 g/mol
LogP2.28
Rot. Bonds5

About 3-[1-(4-chlorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one

3-[1-(4-chlorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 69138035) has the molecular formula C15H11ClN4O4S and a molecular weight of 378.80 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID69138035
Molecular FormulaC15H11ClN4O4S
Molecular Weight378.80 g/mol
Exact Mass378.02
IUPAC Name3-[1-(4-chlorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1ccn(S(=O)(=O)c2ccc(Cl)cc2)c1)c1ncn[nH]1
InChIInChI=1S/C15H11ClN4O4S/c16-11-1-3-12(4-2-11)25(23,24)20-6-5-10(8-20)13(21)7-14(22)15-17-9-18-19-15/h1-9,21H,(H,17,18,19)
InChIKeyDOBYUDMDYBRQAC-UHFFFAOYSA-N
XLogP2.28
TPSA117.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.80
LogP ≤ 52.28
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-[1-(4-chlorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of 3-[1-(4-chlorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 69138035) is 3-[1-(4-chlorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[1-(4-chlorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-[1-(4-chlorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is O=C(C=C(O)c1ccn(S(=O)(=O)c2ccc(Cl)cc2)c1)c1ncn[nH]1.
What is the InChIKey of 3-[1-(4-chlorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is DOBYUDMDYBRQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O4S/c16-11-1-3-12(4-2-11)25(23,24)20-6-5-10(8-20)13(21)7-14(22)15-17-9-18-19-15/h1-9,21H,(H,17,18,19).
What are the key properties of 3-[1-(4-chlorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
3-[1-(4-chlorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one has a molecular weight of 378.80 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69138035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).