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

C19H13N5O3S — CID 91963135

IUPAC3-(3-methyl-1-benzofuran-2-yl)-6-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1c(-c2nnc3sc(Cc4ccc([N+](=O)[O-])cc4)nn23)oc2ccccc12
InChIInChI=1S/C19H13N5O3S/c1-11-14-4-2-3-5-15(14)27-17(11)18-20-21-19-23(18)22-16(28-19)10-12-6-8-13(9-7-12)24(25)26/h2-9H,10H2,1H3
InChIKeyIJPWUJKWVIMPEL-UHFFFAOYSA-N
MW391.41 g/mol
LogP4.41
Rot. Bonds4

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

3-(3-methyl-1-benzofuran-2-yl)-6-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 91963135) has the molecular formula C19H13N5O3S and a molecular weight of 391.41 g/mol. Its IUPAC name is 3-(3-methyl-1-benzofuran-2-yl)-6-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(3-methyl-1-benzofuran-2-yl)-6-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID91963135
Molecular FormulaC19H13N5O3S
Molecular Weight391.41 g/mol
Exact Mass391.07
IUPAC Name3-(3-methyl-1-benzofuran-2-yl)-6-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1c(-c2nnc3sc(Cc4ccc([N+](=O)[O-])cc4)nn23)oc2ccccc12
InChIInChI=1S/C19H13N5O3S/c1-11-14-4-2-3-5-15(14)27-17(11)18-20-21-19-23(18)22-16(28-19)10-12-6-8-13(9-7-12)24(25)26/h2-9H,10H2,1H3
InChIKeyIJPWUJKWVIMPEL-UHFFFAOYSA-N
XLogP4.41
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-methyl-1-benzofuran-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 91963012
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
2-[5-[3-(3-methyl-1-benzofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentyl]isoindole-1,3-dione
CID 91963112
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
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-(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
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
3-(2-bromophenyl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2228345
3-(furan-2-yl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 4897254
6-benzyl-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 666496
6-benzyl-3-thiophen-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 46949131
3-(2-methylfuran-3-yl)-6-[2-(4-nitrophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 71951949

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1-benzofuran-2-yl)-6-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(3-methyl-1-benzofuran-2-yl)-6-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 91963135) is 3-(3-methyl-1-benzofuran-2-yl)-6-[(4-nitrophenyl)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-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(3-methyl-1-benzofuran-2-yl)-6-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1c(-c2nnc3sc(Cc4ccc([N+](=O)[O-])cc4)nn23)oc2ccccc12.
What is the InChIKey of 3-(3-methyl-1-benzofuran-2-yl)-6-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is IJPWUJKWVIMPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5O3S/c1-11-14-4-2-3-5-15(14)27-17(11)18-20-21-19-23(18)22-16(28-19)10-12-6-8-13(9-7-12)24(25)26/h2-9H,10H2,1H3.
What are the key properties of 3-(3-methyl-1-benzofuran-2-yl)-6-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(3-methyl-1-benzofuran-2-yl)-6-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 391.41 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1-benzofuran-2-yl)-6-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 91963135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).