3-(2-methylphenyl)-6-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C26H18N8S2 — CID 11713145

IUPAC3-(2-methylphenyl)-6-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccccc1-c1nnc2sc(-c3ccc(-c4nn5c(-c6ccccc6C)nnc5s4)cc3)nn12
InChIInChI=1S/C26H18N8S2/c1-15-7-3-5-9-19(15)21-27-29-25-33(21)31-23(35-25)17-11-13-18(14-12-17)24-32-34-22(28-30-26(34)36-24)20-10-6-4-8-16(20)2/h3-14H,1-2H3
InChIKeyZNAKFCFGZCHPMS-UHFFFAOYSA-N
MW506.62 g/mol
LogP5.97
Rot. Bonds4

About 3-(2-methylphenyl)-6-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(2-methylphenyl)-6-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 11713145) has the molecular formula C26H18N8S2 and a molecular weight of 506.62 g/mol. Its IUPAC name is 3-(2-methylphenyl)-6-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(2-methylphenyl)-6-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID11713145
Molecular FormulaC26H18N8S2
Molecular Weight506.62 g/mol
Exact Mass506.11
IUPAC Name3-(2-methylphenyl)-6-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccccc1-c1nnc2sc(-c3ccc(-c4nn5c(-c6ccccc6C)nnc5s4)cc3)nn12
InChIInChI=1S/C26H18N8S2/c1-15-7-3-5-9-19(15)21-27-29-25-33(21)31-23(35-25)17-11-13-18(14-12-17)24-32-34-22(28-30-26(34)36-24)20-10-6-4-8-16(20)2/h3-14H,1-2H3
InChIKeyZNAKFCFGZCHPMS-UHFFFAOYSA-N
XLogP5.97
TPSA86.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.62
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

3-(2-methoxyphenyl)-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 938376
3-(2-methoxyphenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 932926
3-(2-bromophenyl)-6-(4-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2228345
3-(2-methyl-1,8-naphthyridin-3-yl)-6-(2-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 10832244
3-(2-bromo-5-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 57396508
6-(4-fluorophenyl)-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 6493857
3-(2-chlorophenyl)-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 848731
3-(3-chlorophenyl)-6-[4-[3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11577531
6-(2,3-difluorophenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 42535571
4-[3-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 91679149
6-(4-methoxyphenyl)-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 6493863
6-(4-chlorophenyl)-3-[(2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850292

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-6-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(2-methylphenyl)-6-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 11713145) is 3-(2-methylphenyl)-6-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(2-methylphenyl)-6-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(2-methylphenyl)-6-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1ccccc1-c1nnc2sc(-c3ccc(-c4nn5c(-c6ccccc6C)nnc5s4)cc3)nn12.
What is the InChIKey of 3-(2-methylphenyl)-6-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is ZNAKFCFGZCHPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N8S2/c1-15-7-3-5-9-19(15)21-27-29-25-33(21)31-23(35-25)17-11-13-18(14-12-17)24-32-34-22(28-30-26(34)36-24)20-10-6-4-8-16(20)2/h3-14H,1-2H3.
What are the key properties of 3-(2-methylphenyl)-6-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(2-methylphenyl)-6-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 506.62 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-6-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 11713145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).