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

C19H17N5OS — CID 2982476

IUPAC2-[[4-(1-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one
SMILESCC(c1ccccc1)n1c(Cn2ncc3ccccc3c2=O)n[nH]c1=S
InChIInChI=1S/C19H17N5OS/c1-13(14-7-3-2-4-8-14)24-17(21-22-19(24)26)12-23-18(25)16-10-6-5-9-15(16)11-20-23/h2-11,13H,12H2,1H3,(H,22,26)
InChIKeyCRQLNUKMODHJOX-UHFFFAOYSA-N
MW363.45 g/mol
LogP3.31
Rot. Bonds4

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

2-[[4-(1-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one (PubChem CID 2982476) has the molecular formula C19H17N5OS and a molecular weight of 363.45 g/mol. Its IUPAC name is 2-[[4-(1-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[[4-(1-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one
PubChem CID2982476
Molecular FormulaC19H17N5OS
Molecular Weight363.45 g/mol
Exact Mass363.12
IUPAC Name2-[[4-(1-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one
SMILESCC(c1ccccc1)n1c(Cn2ncc3ccccc3c2=O)n[nH]c1=S
InChIInChI=1S/C19H17N5OS/c1-13(14-7-3-2-4-8-14)24-17(21-22-19(24)26)12-23-18(25)16-10-6-5-9-15(16)11-20-23/h2-11,13H,12H2,1H3,(H,22,26)
InChIKeyCRQLNUKMODHJOX-UHFFFAOYSA-N
XLogP3.31
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[4-(1-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one with MolForge

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Related Compounds

N-[1-(4-propyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 3787750
2-[[4-(3-bicyclo[2.2.1]heptanyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one
CID 4860066
2-{[4-(2-fluorophenyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]methyl}phthalazin-1(2H)-one
CID 4885704
4-[(5-mercapto-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-2-methyl-1,2-dihydrophthalazin-1-one
CID 2821832
2-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one
CID 2027988
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
N-((4-benzyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl)benzamide
CID 4638621
N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylbenzamide
CID 3157772
2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phthalazin-1-one
CID 1953475
N-[1-(4-Ethyl-5-mercapto-4H-[1,2,4]triazol-3-yl)-ethyl]-4-methyl-benzamide
CID 3157680
2-methyl-N-[1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 3157742

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one?
The IUPAC name of 2-[[4-(1-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one (CID 2982476) is 2-[[4-(1-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one.
What is the SMILES notation for 2-[[4-(1-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one?
The canonical SMILES for 2-[[4-(1-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one is CC(c1ccccc1)n1c(Cn2ncc3ccccc3c2=O)n[nH]c1=S.
What is the InChIKey of 2-[[4-(1-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one?
The InChIKey is CRQLNUKMODHJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5OS/c1-13(14-7-3-2-4-8-14)24-17(21-22-19(24)26)12-23-18(25)16-10-6-5-9-15(16)11-20-23/h2-11,13H,12H2,1H3,(H,22,26).
What are the key properties of 2-[[4-(1-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one?
2-[[4-(1-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one has a molecular weight of 363.45 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one is sourced from PubChem (CID 2982476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).