(3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl)-pyrrolidin-1-ylmethanone

C21H21N5OS — CID 6621009

IUPAC(3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl)-pyrrolidin-1-ylmethanone
SMILESO=C(C1Sc2nnc(-c3ccccc3)n2NC1c1ccccc1)N1CCCC1
InChIInChI=1S/C21H21N5OS/c27-20(25-13-7-8-14-25)18-17(15-9-3-1-4-10-15)24-26-19(22-23-21(26)28-18)16-11-5-2-6-12-16/h1-6,9-12,17-18,24H,7-8,13-14H2
InChIKeyYDMXUBUKLKHBKE-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.33
Rot. Bonds3

About (3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl)-pyrrolidin-1-ylmethanone

(3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl)-pyrrolidin-1-ylmethanone (PubChem CID 6621009) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is (3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl)-pyrrolidin-1-ylmethanone
PubChem CID6621009
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Name(3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl)-pyrrolidin-1-ylmethanone
SMILESO=C(C1Sc2nnc(-c3ccccc3)n2NC1c1ccccc1)N1CCCC1
InChIInChI=1S/C21H21N5OS/c27-20(25-13-7-8-14-25)18-17(15-9-3-1-4-10-15)24-26-19(22-23-21(26)28-18)16-11-5-2-6-12-16/h1-6,9-12,17-18,24H,7-8,13-14H2
InChIKeyYDMXUBUKLKHBKE-UHFFFAOYSA-N
XLogP3.33
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl)-pyrrolidin-1-ylmethanone (CID 6621009) is (3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl)-pyrrolidin-1-ylmethanone is O=C(C1Sc2nnc(-c3ccccc3)n2NC1c1ccccc1)N1CCCC1.
What is the InChIKey of (3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl)-pyrrolidin-1-ylmethanone?
The InChIKey is YDMXUBUKLKHBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c27-20(25-13-7-8-14-25)18-17(15-9-3-1-4-10-15)24-26-19(22-23-21(26)28-18)16-11-5-2-6-12-16/h1-6,9-12,17-18,24H,7-8,13-14H2.
What are the key properties of (3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl)-pyrrolidin-1-ylmethanone?
(3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl)-pyrrolidin-1-ylmethanone has a molecular weight of 391.50 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 6621009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).