3-(benzotriazol-1-ylmethyl)-6-(4-phenylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C23H17N7S — CID 990326

IUPAC3-(benzotriazol-1-ylmethyl)-6-(4-phenylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESc1ccc(-c2ccc(C3=Nn4c(Cn5nnc6ccccc65)nnc4SC3)cc2)cc1
InChIInChI=1S/C23H17N7S/c1-2-6-16(7-3-1)17-10-12-18(13-11-17)20-15-31-23-26-25-22(30(23)27-20)14-29-21-9-5-4-8-19(21)24-28-29/h1-13H,14-15H2
InChIKeySEEVVPNDSNHLIQ-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.10
Rot. Bonds4

About 3-(benzotriazol-1-ylmethyl)-6-(4-phenylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

3-(benzotriazol-1-ylmethyl)-6-(4-phenylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 990326) has the molecular formula C23H17N7S and a molecular weight of 423.51 g/mol. Its IUPAC name is 3-(benzotriazol-1-ylmethyl)-6-(4-phenylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-(benzotriazol-1-ylmethyl)-6-(4-phenylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID990326
Molecular FormulaC23H17N7S
Molecular Weight423.51 g/mol
Exact Mass423.13
IUPAC Name3-(benzotriazol-1-ylmethyl)-6-(4-phenylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESc1ccc(-c2ccc(C3=Nn4c(Cn5nnc6ccccc65)nnc4SC3)cc2)cc1
InChIInChI=1S/C23H17N7S/c1-2-6-16(7-3-1)17-10-12-18(13-11-17)20-15-31-23-26-25-22(30(23)27-20)14-29-21-9-5-4-8-19(21)24-28-29/h1-13H,14-15H2
InChIKeySEEVVPNDSNHLIQ-UHFFFAOYSA-N
XLogP4.10
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-ylmethyl)-6-(4-phenylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-(benzotriazol-1-ylmethyl)-6-(4-phenylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 990326) is 3-(benzotriazol-1-ylmethyl)-6-(4-phenylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-(benzotriazol-1-ylmethyl)-6-(4-phenylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-(benzotriazol-1-ylmethyl)-6-(4-phenylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is c1ccc(-c2ccc(C3=Nn4c(Cn5nnc6ccccc65)nnc4SC3)cc2)cc1.
What is the InChIKey of 3-(benzotriazol-1-ylmethyl)-6-(4-phenylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is SEEVVPNDSNHLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N7S/c1-2-6-16(7-3-1)17-10-12-18(13-11-17)20-15-31-23-26-25-22(30(23)27-20)14-29-21-9-5-4-8-19(21)24-28-29/h1-13H,14-15H2.
What are the key properties of 3-(benzotriazol-1-ylmethyl)-6-(4-phenylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-(benzotriazol-1-ylmethyl)-6-(4-phenylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 423.51 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-ylmethyl)-6-(4-phenylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 990326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).