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

C17H12FN5OS — CID 2027988

IUPAC2-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one
SMILESO=c1c2ccccc2cnn1Cc1n[nH]c(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C17H12FN5OS/c18-12-5-7-13(8-6-12)23-15(20-21-17(23)25)10-22-16(24)14-4-2-1-3-11(14)9-19-22/h1-9H,10H2,(H,21,25)
InChIKeyHUYDDIQIHYGAJN-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.83
Rot. Bonds3

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

2-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one (PubChem CID 2027988) has the molecular formula C17H12FN5OS and a molecular weight of 353.38 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one
PubChem CID2027988
Molecular FormulaC17H12FN5OS
Molecular Weight353.38 g/mol
Exact Mass353.07
IUPAC Name2-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one
SMILESO=c1c2ccccc2cnn1Cc1n[nH]c(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C17H12FN5OS/c18-12-5-7-13(8-6-12)23-15(20-21-17(23)25)10-22-16(24)14-4-2-1-3-11(14)9-19-22/h1-9H,10H2,(H,21,25)
InChIKeyHUYDDIQIHYGAJN-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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Related Compounds

2-{[4-(2-fluorophenyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]methyl}phthalazin-1(2H)-one
CID 4885704
2-[[4-(4-chlorophenyl)-5-thioxo-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one
CID 1858538
2-((4-(3,5-dichlorophenyl)-5-mercapto-4H-1,2,4-triazol-3-yl)methyl)phthalazin-1(2H)-one
CID 1975262
1-[4-(4-Fluorophenyl)piperazin-1-yl]-2-(4-hydroxyphthalazin-1-yl)ethanone
CID 2620672
3-Methyl-N-({5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-3-YL}methyl)benzamide
CID 5203158
2-[[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one
CID 1860942
2-[[4-[1-(4-fluorophenyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one
CID 3159807
2-[[4-(3-chloro-4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one
CID 1258096
5-[1-(3-fluorobenzoyl)piperidin-4-yl]-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809760
2-[[4-(2-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-1-phthalazinone
CID 1840584
2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one
CID 1953475
2-{[5-mercapto-4-(1-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-1(2H)-phthalazinone
CID 2982476

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one?
The IUPAC name of 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one (CID 2027988) is 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one is O=c1c2ccccc2cnn1Cc1n[nH]c(=S)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one?
The InChIKey is HUYDDIQIHYGAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN5OS/c18-12-5-7-13(8-6-12)23-15(20-21-17(23)25)10-22-16(24)14-4-2-1-3-11(14)9-19-22/h1-9H,10H2,(H,21,25).
What are the key properties of 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one?
2-[[4-(4-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-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one is sourced from PubChem (CID 2027988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).