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

C20H19N5OS — CID 2989071

IUPAC2-[2-[4-(1-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one
SMILESCC(c1ccccc1)n1c(CCn2ncc3ccccc3c2=O)n[nH]c1=S
InChIInChI=1S/C20H19N5OS/c1-14(15-7-3-2-4-8-15)25-18(22-23-20(25)27)11-12-24-19(26)17-10-6-5-9-16(17)13-21-24/h2-10,13-14H,11-12H2,1H3,(H,23,27)
InChIKeyHTPIOGMGOONUDK-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.50
Rot. Bonds5

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

2-[2-[4-(1-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one (PubChem CID 2989071) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-[2-[4-(1-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[2-[4-(1-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one
PubChem CID2989071
Molecular FormulaC20H19N5OS
Molecular Weight377.47 g/mol
Exact Mass377.13
IUPAC Name2-[2-[4-(1-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one
SMILESCC(c1ccccc1)n1c(CCn2ncc3ccccc3c2=O)n[nH]c1=S
InChIInChI=1S/C20H19N5OS/c1-14(15-7-3-2-4-8-15)25-18(22-23-20(25)27)11-12-24-19(26)17-10-6-5-9-16(17)13-21-24/h2-10,13-14H,11-12H2,1H3,(H,23,27)
InChIKeyHTPIOGMGOONUDK-UHFFFAOYSA-N
XLogP3.50
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.50
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-(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
2-{[5-mercapto-4-(1-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-1(2H)-phthalazinone
CID 2982476
2-methyl-N-[1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 3157742
4-[(4-Fluorophenyl)methyl]-3-[1-(2-methylbenzoyl)piperidin-4-YL]-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 91890559

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one?
The IUPAC name of 2-[2-[4-(1-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one (CID 2989071) is 2-[2-[4-(1-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one.
What is the SMILES notation for 2-[2-[4-(1-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one?
The canonical SMILES for 2-[2-[4-(1-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one is CC(c1ccccc1)n1c(CCn2ncc3ccccc3c2=O)n[nH]c1=S.
What is the InChIKey of 2-[2-[4-(1-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one?
The InChIKey is HTPIOGMGOONUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS/c1-14(15-7-3-2-4-8-15)25-18(22-23-20(25)27)11-12-24-19(26)17-10-6-5-9-16(17)13-21-24/h2-10,13-14H,11-12H2,1H3,(H,23,27).
What are the key properties of 2-[2-[4-(1-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one?
2-[2-[4-(1-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one has a molecular weight of 377.47 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one is sourced from PubChem (CID 2989071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).