2-[[4-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one

C17H12FN5OS — CID 4885704

IUPAC2-[[4-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one
SMILESO=c1c2ccccc2cnn1Cc1n[nH]c(=S)n1-c1ccccc1F
InChIInChI=1S/C17H12FN5OS/c18-13-7-3-4-8-14(13)23-15(20-21-17(23)25)10-22-16(24)12-6-2-1-5-11(12)9-19-22/h1-9H,10H2,(H,21,25)
InChIKeyKCUSGQADKDQMIU-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.83
Rot. Bonds3

About 2-[[4-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one

2-[[4-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one (PubChem CID 4885704) has the molecular formula C17H12FN5OS and a molecular weight of 353.38 g/mol. Its IUPAC name is 2-[[4-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[[4-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one
PubChem CID4885704
Molecular FormulaC17H12FN5OS
Molecular Weight353.38 g/mol
Exact Mass353.07
IUPAC Name2-[[4-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one
SMILESO=c1c2ccccc2cnn1Cc1n[nH]c(=S)n1-c1ccccc1F
InChIInChI=1S/C17H12FN5OS/c18-13-7-3-4-8-14(13)23-15(20-21-17(23)25)10-22-16(24)12-6-2-1-5-11(12)9-19-22/h1-9H,10H2,(H,21,25)
InChIKeyKCUSGQADKDQMIU-UHFFFAOYSA-N
XLogP2.83
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.83
H-Bond Donors ≤ 51
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 2-[[4-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one?
The IUPAC name of 2-[[4-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one (CID 4885704) is 2-[[4-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one.
What is the SMILES notation for 2-[[4-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one?
The canonical SMILES for 2-[[4-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one is O=c1c2ccccc2cnn1Cc1n[nH]c(=S)n1-c1ccccc1F.
What is the InChIKey of 2-[[4-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one?
The InChIKey is KCUSGQADKDQMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN5OS/c18-13-7-3-4-8-14(13)23-15(20-21-17(23)25)10-22-16(24)12-6-2-1-5-11(12)9-19-22/h1-9H,10H2,(H,21,25).
What are the key properties of 2-[[4-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one?
2-[[4-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one has a molecular weight of 353.38 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one is sourced from PubChem (CID 4885704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).