N-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide

C18H16N6O2S2 — CID 23576896

IUPACN-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide
SMILESO=C1CCN(c2ccc(C(=O)Nc3cccc(-n4c(=S)[nH][nH]c4=S)c3)cc2)N1
InChIInChI=1S/C18H16N6O2S2/c25-15-8-9-23(22-15)13-6-4-11(5-7-13)16(26)19-12-2-1-3-14(10-12)24-17(27)20-21-18(24)28/h1-7,10H,8-9H2,(H,19,26)(H,20,27)(H,21,28)(H,22,25)
InChIKeyXTNJJGZXCZFBED-UHFFFAOYSA-N
MW412.50 g/mol
LogP3.09
Rot. Bonds4

About N-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide

N-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide (PubChem CID 23576896) has the molecular formula C18H16N6O2S2 and a molecular weight of 412.50 g/mol. Its IUPAC name is N-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide.

Molecular Properties

Compound NameN-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide
PubChem CID23576896
Molecular FormulaC18H16N6O2S2
Molecular Weight412.50 g/mol
Exact Mass412.08
IUPAC NameN-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide
SMILESO=C1CCN(c2ccc(C(=O)Nc3cccc(-n4c(=S)[nH][nH]c4=S)c3)cc2)N1
InChIInChI=1S/C18H16N6O2S2/c25-15-8-9-23(22-15)13-6-4-11(5-7-13)16(26)19-12-2-1-3-14(10-12)24-17(27)20-21-18(24)28/h1-7,10H,8-9H2,(H,19,26)(H,20,27)(H,21,28)(H,22,25)
InChIKeyXTNJJGZXCZFBED-UHFFFAOYSA-N
XLogP3.09
TPSA97.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-[2-[2-(methanesulfonamido)acetyl]-4,4-dimethyl-3-oxopyrazolidin-1-yl]benzamide
CID 58719268
4-(2,5-dioxopyrrolidin-1-yl)-N-[3-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]phenyl]benzamide
CID 18552976
N-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-3,4-dihydroxybenzamide
CID 144612488
5-amino-1,2-dihydro-1,2,4-triazole-3-thione;5-amino-3H-1,3,4-thiadiazole-2-thione;1-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-3-[3-[(2,5-dihydroxyphenyl)sulfamoyl]phenyl]urea;3-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-1-hydroxy-1-methylurea;N-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide;N-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide;4-(3-oxo-5-phenylpyrazolidin-1-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)benzamide
CID 159321241
4-benzamido-N-[3-(2-oxoimidazolidin-1-yl)phenyl]benzamide
CID 55726264
sodium;1-phenylpyrazolidin-3-one;bromide
CID 157299139
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-pyrrol-1-ylbenzamide
CID 56507056
1-(3-fluorophenyl)pyrazolidin-3-one
CID 70478682
N-(3-acetylphenyl)-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 4785014
4-(4-methylpiperazin-1-yl)-N-(3-morpholin-4-ylphenyl)benzamide
CID 142713208
4-N-(3-morpholin-4-ylphenyl)benzene-1,4-dicarboxamide
CID 86821841
4-[(S)-methylsulfinyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 25472925

Frequently Asked Questions

What is the IUPAC name of N-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide?
The IUPAC name of N-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide (CID 23576896) is N-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide.
What is the SMILES notation for N-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide?
The canonical SMILES for N-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide is O=C1CCN(c2ccc(C(=O)Nc3cccc(-n4c(=S)[nH][nH]c4=S)c3)cc2)N1.
What is the InChIKey of N-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide?
The InChIKey is XTNJJGZXCZFBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2S2/c25-15-8-9-23(22-15)13-6-4-11(5-7-13)16(26)19-12-2-1-3-14(10-12)24-17(27)20-21-18(24)28/h1-7,10H,8-9H2,(H,19,26)(H,20,27)(H,21,28)(H,22,25).
What are the key properties of N-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide?
N-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide has a molecular weight of 412.50 g/mol, XLogP of 3.09, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide is sourced from PubChem (CID 23576896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).