3,4-dimethyl-7-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methoxy]chromen-2-one

C21H16N4O3S — CID 155816295

IUPAC3,4-dimethyl-7-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methoxy]chromen-2-one
SMILESCc1c(C)c2ccc(OCc3nnc4sc(-c5ccccc5)nn34)cc2oc1=O
InChIInChI=1S/C21H16N4O3S/c1-12-13(2)20(26)28-17-10-15(8-9-16(12)17)27-11-18-22-23-21-25(18)24-19(29-21)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
InChIKeySIOHFKCQEBZDBC-UHFFFAOYSA-N
MW404.45 g/mol
LogP4.16
Rot. Bonds4

About 3,4-dimethyl-7-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methoxy]chromen-2-one

3,4-dimethyl-7-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methoxy]chromen-2-one (PubChem CID 155816295) has the molecular formula C21H16N4O3S and a molecular weight of 404.45 g/mol. Its IUPAC name is 3,4-dimethyl-7-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methoxy]chromen-2-one.

Molecular Properties

Compound Name3,4-dimethyl-7-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methoxy]chromen-2-one
PubChem CID155816295
Molecular FormulaC21H16N4O3S
Molecular Weight404.45 g/mol
Exact Mass404.09
IUPAC Name3,4-dimethyl-7-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methoxy]chromen-2-one
SMILESCc1c(C)c2ccc(OCc3nnc4sc(-c5ccccc5)nn34)cc2oc1=O
InChIInChI=1S/C21H16N4O3S/c1-12-13(2)20(26)28-17-10-15(8-9-16(12)17)27-11-18-22-23-21-25(18)24-19(29-21)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
InChIKeySIOHFKCQEBZDBC-UHFFFAOYSA-N
XLogP4.16
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethyl-7-[(3-phenyl-1,2-oxazol-5-yl)methoxy]chromen-2-one
CID 15066975
6-(4-chlorophenyl)-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 931850
3-[(4-methoxyphenoxy)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 71304885
3,4-dimethyl-7-(2-phenoxyethoxy)chromen-2-one
CID 11843295
3-[(4-bromophenoxy)methyl]-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 25239882
3,4-dimethyl-7-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methoxy]chromen-2-one
CID 71455459
7-[(2-fluorophenyl)methoxy]-3,4-dimethylchromen-2-one
CID 744840
2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 71707461
4-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxymethyl]benzoic acid
CID 978403
7-[(3-methoxyphenyl)methoxy]-4-methyl-3-phenylchromen-2-one
CID 44963511
3-phenylmethoxybenzo[c]chromen-6-one
CID 2787564
7-[[3-(1-methoxyethyl)-1,2-oxazol-5-yl]methoxy]-3,4-dimethylchromen-2-one
CID 15066951

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-7-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methoxy]chromen-2-one?
The IUPAC name of 3,4-dimethyl-7-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methoxy]chromen-2-one (CID 155816295) is 3,4-dimethyl-7-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methoxy]chromen-2-one.
What is the SMILES notation for 3,4-dimethyl-7-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methoxy]chromen-2-one?
The canonical SMILES for 3,4-dimethyl-7-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methoxy]chromen-2-one is Cc1c(C)c2ccc(OCc3nnc4sc(-c5ccccc5)nn34)cc2oc1=O.
What is the InChIKey of 3,4-dimethyl-7-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methoxy]chromen-2-one?
The InChIKey is SIOHFKCQEBZDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3S/c1-12-13(2)20(26)28-17-10-15(8-9-16(12)17)27-11-18-22-23-21-25(18)24-19(29-21)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3.
What are the key properties of 3,4-dimethyl-7-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methoxy]chromen-2-one?
3,4-dimethyl-7-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methoxy]chromen-2-one has a molecular weight of 404.45 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-7-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methoxy]chromen-2-one is sourced from PubChem (CID 155816295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).