1-[4-[5-sulfanylidene-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazol-4-yl]phenyl]ethanone

C17H13N5OS2 — CID 1090777

IUPAC1-[4-[5-sulfanylidene-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazol-4-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-n2c(-c3cc(-c4ccsc4)n[nH]3)n[nH]c2=S)cc1
InChIInChI=1S/C17H13N5OS2/c1-10(23)11-2-4-13(5-3-11)22-16(20-21-17(22)24)15-8-14(18-19-15)12-6-7-25-9-12/h2-9H,1H3,(H,18,19)(H,21,24)
InChIKeyKMMPMLDGIATRGZ-UHFFFAOYSA-N
MW367.46 g/mol
LogP4.25
Rot. Bonds4

About 1-[4-[5-sulfanylidene-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazol-4-yl]phenyl]ethanone

1-[4-[5-sulfanylidene-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazol-4-yl]phenyl]ethanone (PubChem CID 1090777) has the molecular formula C17H13N5OS2 and a molecular weight of 367.46 g/mol. Its IUPAC name is 1-[4-[5-sulfanylidene-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazol-4-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[5-sulfanylidene-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazol-4-yl]phenyl]ethanone
PubChem CID1090777
Molecular FormulaC17H13N5OS2
Molecular Weight367.46 g/mol
Exact Mass367.06
IUPAC Name1-[4-[5-sulfanylidene-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazol-4-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-n2c(-c3cc(-c4ccsc4)n[nH]3)n[nH]c2=S)cc1
InChIInChI=1S/C17H13N5OS2/c1-10(23)11-2-4-13(5-3-11)22-16(20-21-17(22)24)15-8-14(18-19-15)12-6-7-25-9-12/h2-9H,1H3,(H,18,19)(H,21,24)
InChIKeyKMMPMLDGIATRGZ-UHFFFAOYSA-N
XLogP4.25
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-sulfanylidene-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazol-4-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[5-sulfanylidene-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazol-4-yl]phenyl]ethanone (CID 1090777) is 1-[4-[5-sulfanylidene-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazol-4-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[5-sulfanylidene-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazol-4-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[5-sulfanylidene-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazol-4-yl]phenyl]ethanone is CC(=O)c1ccc(-n2c(-c3cc(-c4ccsc4)n[nH]3)n[nH]c2=S)cc1.
What is the InChIKey of 1-[4-[5-sulfanylidene-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazol-4-yl]phenyl]ethanone?
The InChIKey is KMMPMLDGIATRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5OS2/c1-10(23)11-2-4-13(5-3-11)22-16(20-21-17(22)24)15-8-14(18-19-15)12-6-7-25-9-12/h2-9H,1H3,(H,18,19)(H,21,24).
What are the key properties of 1-[4-[5-sulfanylidene-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazol-4-yl]phenyl]ethanone?
1-[4-[5-sulfanylidene-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazol-4-yl]phenyl]ethanone has a molecular weight of 367.46 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-sulfanylidene-3-(3-thiophen-3-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazol-4-yl]phenyl]ethanone is sourced from PubChem (CID 1090777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).