3-benzyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-oxophthalazine-1-carboxamide

C20H18N6O2S — CID 56577172

IUPAC3-benzyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-oxophthalazine-1-carboxamide
SMILESCn1c(CNC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)n[nH]c1=S
InChIInChI=1S/C20H18N6O2S/c1-25-16(22-23-20(25)29)11-21-18(27)17-14-9-5-6-10-15(14)19(28)26(24-17)12-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,21,27)(H,23,29)
InChIKeyDAKSUVNTIBPFAO-UHFFFAOYSA-N
MW406.47 g/mol
LogP2.17
Rot. Bonds5

About 3-benzyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-oxophthalazine-1-carboxamide

3-benzyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-oxophthalazine-1-carboxamide (PubChem CID 56577172) has the molecular formula C20H18N6O2S and a molecular weight of 406.47 g/mol. Its IUPAC name is 3-benzyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-oxophthalazine-1-carboxamide
PubChem CID56577172
Molecular FormulaC20H18N6O2S
Molecular Weight406.47 g/mol
Exact Mass406.12
IUPAC Name3-benzyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-oxophthalazine-1-carboxamide
SMILESCn1c(CNC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)n[nH]c1=S
InChIInChI=1S/C20H18N6O2S/c1-25-16(22-23-20(25)29)11-21-18(27)17-14-9-5-6-10-15(14)19(28)26(24-17)12-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,21,27)(H,23,29)
InChIKeyDAKSUVNTIBPFAO-UHFFFAOYSA-N
XLogP2.17
TPSA97.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-4-oxo-N-(2-phenylethyl)phthalazine-1-carboxamide
CID 4797057
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CID 41261547
3-benzyl-N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxophthalazine-1-carboxamide
CID 55662834
3-benzyl-4-oxo-N-[(Z)-[(2R)-2-phenylpropylidene]amino]phthalazine-1-carboxamide
CID 9175097
3-benzyl-4-oxo-N-(2-pyrrolidin-1-ylbutyl)phthalazine-1-carboxamide
CID 43064928
3-benzyl-4-oxo-N-[3-oxo-3-(propylamino)propyl]phthalazine-1-carboxamide
CID 55954463
3-benzyl-N-(2,4-dioxoimidazolidin-1-yl)-4-oxophthalazine-1-carboxamide
CID 32905584
2-fluoro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 1092797
3-benzyl-N-(cyclopentylmethyl)-4-oxophthalazine-1-carboxamide
CID 39211839
N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-phenylacetamide
CID 4215513
N-[1-[2-(3-benzyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxopropan-2-yl]acetamide
CID 24636769
3-benzyl-N-[(1R)-1-(furan-2-yl)ethyl]-4-oxophthalazine-1-carboxamide
CID 9450171

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-benzyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-oxophthalazine-1-carboxamide (CID 56577172) is 3-benzyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-benzyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-benzyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-oxophthalazine-1-carboxamide is Cn1c(CNC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)n[nH]c1=S.
What is the InChIKey of 3-benzyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-oxophthalazine-1-carboxamide?
The InChIKey is DAKSUVNTIBPFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2S/c1-25-16(22-23-20(25)29)11-21-18(27)17-14-9-5-6-10-15(14)19(28)26(24-17)12-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,21,27)(H,23,29).
What are the key properties of 3-benzyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-oxophthalazine-1-carboxamide?
3-benzyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-oxophthalazine-1-carboxamide has a molecular weight of 406.47 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 56577172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).