(3S)-3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3,4-dihydroisochromen-1-one

C18H12N4O2S — CID 977701

IUPAC(3S)-3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3,4-dihydroisochromen-1-one
SMILESO=C1O[C@H](c2nn3c(-c4ccccc4)nnc3s2)Cc2ccccc21
InChIInChI=1S/C18H12N4O2S/c23-17-13-9-5-4-8-12(13)10-14(24-17)16-21-22-15(19-20-18(22)25-16)11-6-2-1-3-7-11/h1-9,14H,10H2/t14-/m0/s1
InChIKeyQNENVQOENWIKMQ-AWEZNQCLSA-N
MW348.39 g/mol
LogP3.31
Rot. Bonds2

About (3S)-3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3,4-dihydroisochromen-1-one

(3S)-3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3,4-dihydroisochromen-1-one (PubChem CID 977701) has the molecular formula C18H12N4O2S and a molecular weight of 348.39 g/mol. Its IUPAC name is (3S)-3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3S)-3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3,4-dihydroisochromen-1-one
PubChem CID977701
Molecular FormulaC18H12N4O2S
Molecular Weight348.39 g/mol
Exact Mass348.07
IUPAC Name(3S)-3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3,4-dihydroisochromen-1-one
SMILESO=C1O[C@H](c2nn3c(-c4ccccc4)nnc3s2)Cc2ccccc21
InChIInChI=1S/C18H12N4O2S/c23-17-13-9-5-4-8-12(13)10-14(24-17)16-21-22-15(19-20-18(22)25-16)11-6-2-1-3-7-11/h1-9,14H,10H2/t14-/m0/s1
InChIKeyQNENVQOENWIKMQ-AWEZNQCLSA-N
XLogP3.31
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopentan-1-amine
CID 114353284
3-phenyl-6-piperidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114353243
N-methyl-4-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)oxolan-3-amine
CID 114353227
3-(4-tert-butylphenyl)-6-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7313621
3-phenyl-6-thiomorpholin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114353333
3-thiophen-2-yl-3,4-dihydroisochromen-1-one
CID 2752697
6-(2,3-difluorophenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 42535571
methyl 1-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopropane-1-carboxylate
CID 114352686
3-(5-bromo-3-pyridinyl)-6-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 42580798
cyclopropyl-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methanamine
CID 114353329
N-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]cyclopropanamine
CID 114353256
6-(2,4-dichlorophenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 929606

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3,4-dihydroisochromen-1-one?
The IUPAC name of (3S)-3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3,4-dihydroisochromen-1-one (CID 977701) is (3S)-3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3S)-3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3S)-3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3,4-dihydroisochromen-1-one is O=C1O[C@H](c2nn3c(-c4ccccc4)nnc3s2)Cc2ccccc21.
What is the InChIKey of (3S)-3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3,4-dihydroisochromen-1-one?
The InChIKey is QNENVQOENWIKMQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H12N4O2S/c23-17-13-9-5-4-8-12(13)10-14(24-17)16-21-22-15(19-20-18(22)25-16)11-6-2-1-3-7-11/h1-9,14H,10H2/t14-/m0/s1.
What are the key properties of (3S)-3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3,4-dihydroisochromen-1-one?
(3S)-3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3,4-dihydroisochromen-1-one has a molecular weight of 348.39 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 977701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).