5-methyl-4-[[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]diazenyl]-1,2-dihydropyrazol-3-one

C12H10N6O2S — CID 3001608

IUPAC5-methyl-4-[[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]diazenyl]-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1/N=N/c1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C12H10N6O2S/c1-6-9(10(19)16-13-6)15-14-8-4-2-7(3-5-8)11-17-18-12(21)20-11/h2-5H,1H3,(H,18,21)(H2,13,16,19)/b15-14+
InChIKeyDZDZXZJDEXHKJP-CCEZHUSRSA-N
MW302.32 g/mol
LogP3.14
Rot. Bonds3

About 5-methyl-4-[[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]diazenyl]-1,2-dihydropyrazol-3-one

5-methyl-4-[[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]diazenyl]-1,2-dihydropyrazol-3-one (PubChem CID 3001608) has the molecular formula C12H10N6O2S and a molecular weight of 302.32 g/mol. Its IUPAC name is 5-methyl-4-[[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]diazenyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]diazenyl]-1,2-dihydropyrazol-3-one
PubChem CID3001608
Molecular FormulaC12H10N6O2S
Molecular Weight302.32 g/mol
Exact Mass302.06
IUPAC Name5-methyl-4-[[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]diazenyl]-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1/N=N/c1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C12H10N6O2S/c1-6-9(10(19)16-13-6)15-14-8-4-2-7(3-5-8)11-17-18-12(21)20-11/h2-5H,1H3,(H,18,21)(H2,13,16,19)/b15-14+
InChIKeyDZDZXZJDEXHKJP-CCEZHUSRSA-N
XLogP3.14
TPSA115.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]diazenyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-methyl-4-[[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]diazenyl]-1,2-dihydropyrazol-3-one (CID 3001608) is 5-methyl-4-[[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]diazenyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]diazenyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-methyl-4-[[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]diazenyl]-1,2-dihydropyrazol-3-one is Cc1[nH][nH]c(=O)c1/N=N/c1ccc(-c2n[nH]c(=S)o2)cc1.
What is the InChIKey of 5-methyl-4-[[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]diazenyl]-1,2-dihydropyrazol-3-one?
The InChIKey is DZDZXZJDEXHKJP-CCEZHUSRSA-N. The full InChI is InChI=1S/C12H10N6O2S/c1-6-9(10(19)16-13-6)15-14-8-4-2-7(3-5-8)11-17-18-12(21)20-11/h2-5H,1H3,(H,18,21)(H2,13,16,19)/b15-14+.
What are the key properties of 5-methyl-4-[[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]diazenyl]-1,2-dihydropyrazol-3-one?
5-methyl-4-[[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]diazenyl]-1,2-dihydropyrazol-3-one has a molecular weight of 302.32 g/mol, XLogP of 3.14, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]diazenyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 3001608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).