3-[(4-methoxyphenyl)methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C17H14N4OS — CID 2990078

IUPAC3-[(4-methoxyphenyl)methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(Cc2nnc3sc(-c4ccccc4)nn23)cc1
InChIInChI=1S/C17H14N4OS/c1-22-14-9-7-12(8-10-14)11-15-18-19-17-21(15)20-16(23-17)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyLAKSIHJCMOVJCG-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.45
Rot. Bonds4

About 3-[(4-methoxyphenyl)methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-[(4-methoxyphenyl)methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 2990078) has the molecular formula C17H14N4OS and a molecular weight of 322.39 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID2990078
Molecular FormulaC17H14N4OS
Molecular Weight322.39 g/mol
Exact Mass322.09
IUPAC Name3-[(4-methoxyphenyl)methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(Cc2nnc3sc(-c4ccccc4)nn23)cc1
InChIInChI=1S/C17H14N4OS/c1-22-14-9-7-12(8-10-14)11-15-18-19-17-21(15)20-16(23-17)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyLAKSIHJCMOVJCG-UHFFFAOYSA-N
XLogP3.45
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 2990078) is 3-[(4-methoxyphenyl)methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(Cc2nnc3sc(-c4ccccc4)nn23)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is LAKSIHJCMOVJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS/c1-22-14-9-7-12(8-10-14)11-15-18-19-17-21(15)20-16(23-17)13-5-3-2-4-6-13/h2-10H,11H2,1H3.
What are the key properties of 3-[(4-methoxyphenyl)methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-[(4-methoxyphenyl)methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 322.39 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 2990078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).