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

C17H13N5O2S — CID 1090776

IUPAC1-[4-[3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-n2c(-c3cc(-c4ccco4)[nH]n3)n[nH]c2=S)cc1
InChIInChI=1S/C17H13N5O2S/c1-10(23)11-4-6-12(7-5-11)22-16(20-21-17(22)25)14-9-13(18-19-14)15-3-2-8-24-15/h2-9H,1H3,(H,18,19)(H,21,25)
InChIKeyYIVILBJKJXYRIP-UHFFFAOYSA-N
MW351.39 g/mol
LogP3.78
Rot. Bonds4

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

1-[4-[3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone (PubChem CID 1090776) has the molecular formula C17H13N5O2S and a molecular weight of 351.39 g/mol. Its IUPAC name is 1-[4-[3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone
PubChem CID1090776
Molecular FormulaC17H13N5O2S
Molecular Weight351.39 g/mol
Exact Mass351.08
IUPAC Name1-[4-[3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-n2c(-c3cc(-c4ccco4)[nH]n3)n[nH]c2=S)cc1
InChIInChI=1S/C17H13N5O2S/c1-10(23)11-4-6-12(7-5-11)22-16(20-21-17(22)25)14-9-13(18-19-14)15-3-2-8-24-15/h2-9H,1H3,(H,18,19)(H,21,25)
InChIKeyYIVILBJKJXYRIP-UHFFFAOYSA-N
XLogP3.78
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 53.78
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-[3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone (CID 1090776) is 1-[4-[3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone is CC(=O)c1ccc(-n2c(-c3cc(-c4ccco4)[nH]n3)n[nH]c2=S)cc1.
What is the InChIKey of 1-[4-[3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone?
The InChIKey is YIVILBJKJXYRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O2S/c1-10(23)11-4-6-12(7-5-11)22-16(20-21-17(22)25)14-9-13(18-19-14)15-3-2-8-24-15/h2-9H,1H3,(H,18,19)(H,21,25).
What are the key properties of 1-[4-[3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone?
1-[4-[3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone has a molecular weight of 351.39 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone is sourced from PubChem (CID 1090776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).