3-(5-bromo-3-phenyl-1H-indol-2-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C24H16BrN5S — CID 135406557

IUPAC3-(5-bromo-3-phenyl-1H-indol-2-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESBrc1ccc2[nH]c(-c3nnc4n3N=C(c3ccccc3)CS4)c(-c3ccccc3)c2c1
InChIInChI=1S/C24H16BrN5S/c25-17-11-12-19-18(13-17)21(16-9-5-2-6-10-16)22(26-19)23-27-28-24-30(23)29-20(14-31-24)15-7-3-1-4-8-15/h1-13,26H,14H2
InChIKeyLDIHLYYVYXGMQJ-UHFFFAOYSA-N
MW486.40 g/mol
LogP6.21
Rot. Bonds3

About 3-(5-bromo-3-phenyl-1H-indol-2-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

3-(5-bromo-3-phenyl-1H-indol-2-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 135406557) has the molecular formula C24H16BrN5S and a molecular weight of 486.40 g/mol. Its IUPAC name is 3-(5-bromo-3-phenyl-1H-indol-2-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-(5-bromo-3-phenyl-1H-indol-2-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID135406557
Molecular FormulaC24H16BrN5S
Molecular Weight486.40 g/mol
Exact Mass485.03
IUPAC Name3-(5-bromo-3-phenyl-1H-indol-2-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESBrc1ccc2[nH]c(-c3nnc4n3N=C(c3ccccc3)CS4)c(-c3ccccc3)c2c1
InChIInChI=1S/C24H16BrN5S/c25-17-11-12-19-18(13-17)21(16-9-5-2-6-10-16)22(26-19)23-27-28-24-30(23)29-20(14-31-24)15-7-3-1-4-8-15/h1-13,26H,14H2
InChIKeyLDIHLYYVYXGMQJ-UHFFFAOYSA-N
XLogP6.21
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.40
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[5-[(3-bromophenyl)methylsulfanyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 142471724
4-{3-(3-Bromo-phenyl)-5-[2-(1H-indol-3-yl)-ethylsulfanyl]-[1,2,4]triazol-4-yl}-butylamine
CID 44397747
3-methylsulfanyl-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,2,4-triazol-4-amine
CID 44588106
3-[(4-bromophenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,2,4-triazol-4-amine
CID 136239284
2-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-1H-indole
CID 155513692
3-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 155559388
2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile
CID 118719769
3-Benzylsulfanyl-5-(1h-indol-2-yl)-2h-1,2,4-triazole
CID 137222942
2-(5-benzylsulfanyl-1-prop-2-enyl-1,2,4-triazol-3-yl)-1H-indole
CID 137642760
2-(2-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)-1H-indole
CID 137656825
2-(1-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)-1H-indole
CID 137658015
3-[2-[[4-(3-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-indole
CID 171348894

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3-phenyl-1H-indol-2-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-(5-bromo-3-phenyl-1H-indol-2-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 135406557) is 3-(5-bromo-3-phenyl-1H-indol-2-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-(5-bromo-3-phenyl-1H-indol-2-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-(5-bromo-3-phenyl-1H-indol-2-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is Brc1ccc2[nH]c(-c3nnc4n3N=C(c3ccccc3)CS4)c(-c3ccccc3)c2c1.
What is the InChIKey of 3-(5-bromo-3-phenyl-1H-indol-2-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is LDIHLYYVYXGMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrN5S/c25-17-11-12-19-18(13-17)21(16-9-5-2-6-10-16)22(26-19)23-27-28-24-30(23)29-20(14-31-24)15-7-3-1-4-8-15/h1-13,26H,14H2.
What are the key properties of 3-(5-bromo-3-phenyl-1H-indol-2-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-(5-bromo-3-phenyl-1H-indol-2-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 486.40 g/mol, XLogP of 6.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3-phenyl-1H-indol-2-yl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 135406557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).