3-amino-1-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-hydroxy-5,5-dimethylpyrrol-2-one

C14H15N5O2S2 — CID 54708662

IUPAC3-amino-1-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-hydroxy-5,5-dimethylpyrrol-2-one
SMILESCC1(C)C(O)=C(N)C(=O)N1c1ccc(-n2c(=S)[nH][nH]c2=S)cc1
InChIInChI=1S/C14H15N5O2S2/c1-14(2)10(20)9(15)11(21)19(14)8-5-3-7(4-6-8)18-12(22)16-17-13(18)23/h3-6,20H,15H2,1-2H3,(H,16,22)(H,17,23)
InChIKeyWEKFKPOGSHDFCW-UHFFFAOYSA-N
MW349.44 g/mol
LogP2.45
Rot. Bonds2

About 3-amino-1-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-hydroxy-5,5-dimethylpyrrol-2-one

3-amino-1-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-hydroxy-5,5-dimethylpyrrol-2-one (PubChem CID 54708662) has the molecular formula C14H15N5O2S2 and a molecular weight of 349.44 g/mol. Its IUPAC name is 3-amino-1-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-hydroxy-5,5-dimethylpyrrol-2-one.

Molecular Properties

Compound Name3-amino-1-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-hydroxy-5,5-dimethylpyrrol-2-one
PubChem CID54708662
Molecular FormulaC14H15N5O2S2
Molecular Weight349.44 g/mol
Exact Mass349.07
IUPAC Name3-amino-1-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-hydroxy-5,5-dimethylpyrrol-2-one
SMILESCC1(C)C(O)=C(N)C(=O)N1c1ccc(-n2c(=S)[nH][nH]c2=S)cc1
InChIInChI=1S/C14H15N5O2S2/c1-14(2)10(20)9(15)11(21)19(14)8-5-3-7(4-6-8)18-12(22)16-17-13(18)23/h3-6,20H,15H2,1-2H3,(H,16,22)(H,17,23)
InChIKeyWEKFKPOGSHDFCW-UHFFFAOYSA-N
XLogP2.45
TPSA103.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-hydroxy-5,5-dimethylpyrrol-2-one?
The IUPAC name of 3-amino-1-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-hydroxy-5,5-dimethylpyrrol-2-one (CID 54708662) is 3-amino-1-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-hydroxy-5,5-dimethylpyrrol-2-one.
What is the SMILES notation for 3-amino-1-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-hydroxy-5,5-dimethylpyrrol-2-one?
The canonical SMILES for 3-amino-1-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-hydroxy-5,5-dimethylpyrrol-2-one is CC1(C)C(O)=C(N)C(=O)N1c1ccc(-n2c(=S)[nH][nH]c2=S)cc1.
What is the InChIKey of 3-amino-1-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-hydroxy-5,5-dimethylpyrrol-2-one?
The InChIKey is WEKFKPOGSHDFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2S2/c1-14(2)10(20)9(15)11(21)19(14)8-5-3-7(4-6-8)18-12(22)16-17-13(18)23/h3-6,20H,15H2,1-2H3,(H,16,22)(H,17,23).
What are the key properties of 3-amino-1-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-hydroxy-5,5-dimethylpyrrol-2-one?
3-amino-1-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-hydroxy-5,5-dimethylpyrrol-2-one has a molecular weight of 349.44 g/mol, XLogP of 2.45, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-hydroxy-5,5-dimethylpyrrol-2-one is sourced from PubChem (CID 54708662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).