3-benzhydryl-N-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

C23H19N5OS — CID 18874614

IUPAC3-benzhydryl-N-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESCOc1ccc(Nc2nn3c(C(c4ccccc4)c4ccccc4)nnc3s2)cc1
InChIInChI=1S/C23H19N5OS/c1-29-19-14-12-18(13-15-19)24-22-27-28-21(25-26-23(28)30-22)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,20H,1H3,(H,24,27)
InChIKeyFBMDAVZSPSYMJX-UHFFFAOYSA-N
MW413.51 g/mol
LogP5.12
Rot. Bonds6

About 3-benzhydryl-N-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

3-benzhydryl-N-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (PubChem CID 18874614) has the molecular formula C23H19N5OS and a molecular weight of 413.51 g/mol. Its IUPAC name is 3-benzhydryl-N-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.

Molecular Properties

Compound Name3-benzhydryl-N-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
PubChem CID18874614
Molecular FormulaC23H19N5OS
Molecular Weight413.51 g/mol
Exact Mass413.13
IUPAC Name3-benzhydryl-N-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESCOc1ccc(Nc2nn3c(C(c4ccccc4)c4ccccc4)nnc3s2)cc1
InChIInChI=1S/C23H19N5OS/c1-29-19-14-12-18(13-15-19)24-22-27-28-21(25-26-23(28)30-22)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,20H,1H3,(H,24,27)
InChIKeyFBMDAVZSPSYMJX-UHFFFAOYSA-N
XLogP5.12
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.51
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-N-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The IUPAC name of 3-benzhydryl-N-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (CID 18874614) is 3-benzhydryl-N-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.
What is the SMILES notation for 3-benzhydryl-N-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The canonical SMILES for 3-benzhydryl-N-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is COc1ccc(Nc2nn3c(C(c4ccccc4)c4ccccc4)nnc3s2)cc1.
What is the InChIKey of 3-benzhydryl-N-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The InChIKey is FBMDAVZSPSYMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5OS/c1-29-19-14-12-18(13-15-19)24-22-27-28-21(25-26-23(28)30-22)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,20H,1H3,(H,24,27).
What are the key properties of 3-benzhydryl-N-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
3-benzhydryl-N-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine has a molecular weight of 413.51 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-N-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is sourced from PubChem (CID 18874614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).