3-(3-sulfanylidene-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)chromen-2-one

C12H6N4O2S2 — CID 72736597

IUPAC3-(3-sulfanylidene-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1nn2c(=S)[nH]nc2s1
InChIInChI=1S/C12H6N4O2S2/c17-10-7(5-6-3-1-2-4-8(6)18-10)9-15-16-11(19)13-14-12(16)20-9/h1-5H,(H,13,19)
InChIKeyNJPXKNHWBHBOAO-UHFFFAOYSA-N
MW302.34 g/mol
LogP2.62
Rot. Bonds1

About 3-(3-sulfanylidene-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)chromen-2-one

3-(3-sulfanylidene-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)chromen-2-one (PubChem CID 72736597) has the molecular formula C12H6N4O2S2 and a molecular weight of 302.34 g/mol. Its IUPAC name is 3-(3-sulfanylidene-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)chromen-2-one.

Molecular Properties

Compound Name3-(3-sulfanylidene-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)chromen-2-one
PubChem CID72736597
Molecular FormulaC12H6N4O2S2
Molecular Weight302.34 g/mol
Exact Mass301.99
IUPAC Name3-(3-sulfanylidene-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1nn2c(=S)[nH]nc2s1
InChIInChI=1S/C12H6N4O2S2/c17-10-7(5-6-3-1-2-4-8(6)18-10)9-15-16-11(19)13-14-12(16)20-9/h1-5H,(H,13,19)
InChIKeyNJPXKNHWBHBOAO-UHFFFAOYSA-N
XLogP2.62
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)chromen-2-one
CID 14978368
3-[4-[4-[2,6-bis(2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(2-oxochromen-3-yl)-2-pyridinyl]chromen-2-one
CID 155815853
3-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]chromen-2-one
CID 3139702
3-(1,2,5-oxadiazol-3-yl)chromen-2-one
CID 141396662
3-phenylchromen-2-one;hydrochloride
CID 141206894
3-(5-amino-1,2,4-thiadiazol-3-yl)chromen-2-one
CID 10514492
3-[5-ethyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]chromen-2-one
CID 808318
3-(1-benzofuran-2-yl)-6-(2-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 86206608
[4-(2-oxochromen-3-yl)phenyl]arsonic acid
CID 154199861
N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3996656
6-(1-benzofuran-2-yl)-3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3161201
3-(1-benzofuran-2-yl)-6-(2-phenylquinolin-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 91962968

Frequently Asked Questions

What is the IUPAC name of 3-(3-sulfanylidene-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)chromen-2-one?
The IUPAC name of 3-(3-sulfanylidene-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)chromen-2-one (CID 72736597) is 3-(3-sulfanylidene-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)chromen-2-one.
What is the SMILES notation for 3-(3-sulfanylidene-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)chromen-2-one?
The canonical SMILES for 3-(3-sulfanylidene-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)chromen-2-one is O=c1oc2ccccc2cc1-c1nn2c(=S)[nH]nc2s1.
What is the InChIKey of 3-(3-sulfanylidene-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)chromen-2-one?
The InChIKey is NJPXKNHWBHBOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N4O2S2/c17-10-7(5-6-3-1-2-4-8(6)18-10)9-15-16-11(19)13-14-12(16)20-9/h1-5H,(H,13,19).
What are the key properties of 3-(3-sulfanylidene-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)chromen-2-one?
3-(3-sulfanylidene-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)chromen-2-one has a molecular weight of 302.34 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-sulfanylidene-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)chromen-2-one is sourced from PubChem (CID 72736597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).