2-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4,5-dihydroxy-1-methylpyrazol-3-one

C12H11N5O3S2 — CID 20615788

IUPAC2-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4,5-dihydroxy-1-methylpyrazol-3-one
SMILESCn1c(O)c(O)c(=O)n1-c1ccc(-n2c(=S)[nH][nH]c2=S)cc1
InChIInChI=1S/C12H11N5O3S2/c1-15-9(19)8(18)10(20)17(15)7-4-2-6(3-5-7)16-11(21)13-14-12(16)22/h2-5,18-19H,1H3,(H,13,21)(H,14,22)
InChIKeyUFSNTQUNDHNBIV-UHFFFAOYSA-N
MW337.39 g/mol
LogP1.49
Rot. Bonds2

About 2-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4,5-dihydroxy-1-methylpyrazol-3-one

2-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4,5-dihydroxy-1-methylpyrazol-3-one (PubChem CID 20615788) has the molecular formula C12H11N5O3S2 and a molecular weight of 337.39 g/mol. Its IUPAC name is 2-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4,5-dihydroxy-1-methylpyrazol-3-one.

Molecular Properties

Compound Name2-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4,5-dihydroxy-1-methylpyrazol-3-one
PubChem CID20615788
Molecular FormulaC12H11N5O3S2
Molecular Weight337.39 g/mol
Exact Mass337.03
IUPAC Name2-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4,5-dihydroxy-1-methylpyrazol-3-one
SMILESCn1c(O)c(O)c(=O)n1-c1ccc(-n2c(=S)[nH][nH]c2=S)cc1
InChIInChI=1S/C12H11N5O3S2/c1-15-9(19)8(18)10(20)17(15)7-4-2-6(3-5-7)16-11(21)13-14-12(16)22/h2-5,18-19H,1H3,(H,13,21)(H,14,22)
InChIKeyUFSNTQUNDHNBIV-UHFFFAOYSA-N
XLogP1.49
TPSA103.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 2-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4,5-dihydroxy-1-methylpyrazol-3-one?
The IUPAC name of 2-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4,5-dihydroxy-1-methylpyrazol-3-one (CID 20615788) is 2-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4,5-dihydroxy-1-methylpyrazol-3-one.
What is the SMILES notation for 2-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4,5-dihydroxy-1-methylpyrazol-3-one?
The canonical SMILES for 2-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4,5-dihydroxy-1-methylpyrazol-3-one is Cn1c(O)c(O)c(=O)n1-c1ccc(-n2c(=S)[nH][nH]c2=S)cc1.
What is the InChIKey of 2-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4,5-dihydroxy-1-methylpyrazol-3-one?
The InChIKey is UFSNTQUNDHNBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O3S2/c1-15-9(19)8(18)10(20)17(15)7-4-2-6(3-5-7)16-11(21)13-14-12(16)22/h2-5,18-19H,1H3,(H,13,21)(H,14,22).
What are the key properties of 2-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4,5-dihydroxy-1-methylpyrazol-3-one?
2-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4,5-dihydroxy-1-methylpyrazol-3-one has a molecular weight of 337.39 g/mol, XLogP of 1.49, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4,5-dihydroxy-1-methylpyrazol-3-one is sourced from PubChem (CID 20615788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).