3-(3-methyl-1-benzofuran-2-yl)-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C23H21N5OS — CID 97466098

IUPAC3-(3-methyl-1-benzofuran-2-yl)-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1c(-c2nnc3sc(CN4CC[C@H](c5ccccc5)C4)nn23)oc2ccccc12
InChIInChI=1S/C23H21N5OS/c1-15-18-9-5-6-10-19(18)29-21(15)22-24-25-23-28(22)26-20(30-23)14-27-12-11-17(13-27)16-7-3-2-4-8-16/h2-10,17H,11-14H2,1H3/t17-/m0/s1
InChIKeyUIRGZUZRRXSKBW-KRWDZBQOSA-N
MW415.52 g/mol
LogP4.90
Rot. Bonds4

About 3-(3-methyl-1-benzofuran-2-yl)-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(3-methyl-1-benzofuran-2-yl)-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 97466098) has the molecular formula C23H21N5OS and a molecular weight of 415.52 g/mol. Its IUPAC name is 3-(3-methyl-1-benzofuran-2-yl)-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(3-methyl-1-benzofuran-2-yl)-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID97466098
Molecular FormulaC23H21N5OS
Molecular Weight415.52 g/mol
Exact Mass415.15
IUPAC Name3-(3-methyl-1-benzofuran-2-yl)-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1c(-c2nnc3sc(CN4CC[C@H](c5ccccc5)C4)nn23)oc2ccccc12
InChIInChI=1S/C23H21N5OS/c1-15-18-9-5-6-10-19(18)29-21(15)22-24-25-23-28(22)26-20(30-23)14-27-12-11-17(13-27)16-7-3-2-4-8-16/h2-10,17H,11-14H2,1H3/t17-/m0/s1
InChIKeyUIRGZUZRRXSKBW-KRWDZBQOSA-N
XLogP4.90
TPSA59.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1-benzofuran-2-yl)-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 97466097
2-[[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]isoindole-1,3-dione
CID 91963109
N-benzyl-N-methyl-2-[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine
CID 91963131
3-(3-methyl-1-benzofuran-2-yl)-6-(naphthalen-1-yloxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 91963070
3-(3-methyl-1-benzofuran-2-yl)-6-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 91963135
3-(3-methyl-1-benzofuran-2-yl)-6-[(E)-1-phenylprop-1-en-2-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 97466087
3-(3-methyl-1-benzofuran-2-yl)-6-naphthalen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 91963032
3-phenyl-6-(piperazin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114353255
6-[(E)-2-(2-chlorophenyl)ethenyl]-3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 97466078
3-(3-methyl-1-benzofuran-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 91963012
6-(4-bromo-3-methoxynaphthalen-2-yl)-3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 91963035
6,7-dimethyl-4-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one
CID 71881985

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1-benzofuran-2-yl)-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(3-methyl-1-benzofuran-2-yl)-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 97466098) is 3-(3-methyl-1-benzofuran-2-yl)-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(3-methyl-1-benzofuran-2-yl)-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(3-methyl-1-benzofuran-2-yl)-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1c(-c2nnc3sc(CN4CC[C@H](c5ccccc5)C4)nn23)oc2ccccc12.
What is the InChIKey of 3-(3-methyl-1-benzofuran-2-yl)-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is UIRGZUZRRXSKBW-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H21N5OS/c1-15-18-9-5-6-10-19(18)29-21(15)22-24-25-23-28(22)26-20(30-23)14-27-12-11-17(13-27)16-7-3-2-4-8-16/h2-10,17H,11-14H2,1H3/t17-/m0/s1.
What are the key properties of 3-(3-methyl-1-benzofuran-2-yl)-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(3-methyl-1-benzofuran-2-yl)-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 415.52 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1-benzofuran-2-yl)-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 97466098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).