3-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C19H14ClN7OS — CID 10764771

IUPAC3-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nn3c(-c4nnn(-c5ccc(Cl)cc5)c4C)nnc3s2)cc1
InChIInChI=1S/C19H14ClN7OS/c1-11-16(21-25-26(11)14-7-5-13(20)6-8-14)17-22-23-19-27(17)24-18(29-19)12-3-9-15(28-2)10-4-12/h3-10H,1-2H3
InChIKeyAHSKXVVEVYVZAI-UHFFFAOYSA-N
MW423.89 g/mol
LogP4.07
Rot. Bonds4

About 3-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 10764771) has the molecular formula C19H14ClN7OS and a molecular weight of 423.89 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID10764771
Molecular FormulaC19H14ClN7OS
Molecular Weight423.89 g/mol
Exact Mass423.07
IUPAC Name3-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nn3c(-c4nnn(-c5ccc(Cl)cc5)c4C)nnc3s2)cc1
InChIInChI=1S/C19H14ClN7OS/c1-11-16(21-25-26(11)14-7-5-13(20)6-8-14)17-22-23-19-27(17)24-18(29-19)12-3-9-15(28-2)10-4-12/h3-10H,1-2H3
InChIKeyAHSKXVVEVYVZAI-UHFFFAOYSA-N
XLogP4.07
TPSA83.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.89
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-(4-chlorophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 929794
6-(3-methoxyphenyl)-3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 10501346
6-(4-fluorophenyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 854617
3-(4-fluorophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 666433
3-(2-methoxyphenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 932926
6-(4-methoxyphenyl)-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 6493863
6-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 10741695
3-(3-bromophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 24824887
3-(1H-indol-2-yl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135652818
3-ethyl-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2991736
6-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 5304612
3-(2-bromo-5-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 57396508

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 10764771) is 3-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(-c2nn3c(-c4nnn(-c5ccc(Cl)cc5)c4C)nnc3s2)cc1.
What is the InChIKey of 3-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is AHSKXVVEVYVZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN7OS/c1-11-16(21-25-26(11)14-7-5-13(20)6-8-14)17-22-23-19-27(17)24-18(29-19)12-3-9-15(28-2)10-4-12/h3-10H,1-2H3.
What are the key properties of 3-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 423.89 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 10764771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).