N,N-diethyl-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

C21H23N5OS — CID 17088368

IUPACN,N-diethyl-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCN(CC)C(=O)C1Sc2nnc(-c3ccccc3)n2NC1c1ccccc1
InChIInChI=1S/C21H23N5OS/c1-3-25(4-2)20(27)18-17(15-11-7-5-8-12-15)24-26-19(22-23-21(26)28-18)16-13-9-6-10-14-16/h5-14,17-18,24H,3-4H2,1-2H3
InChIKeyVUKKSQHLQDSKMP-UHFFFAOYSA-N
MW393.52 g/mol
LogP3.57
Rot. Bonds5

About N,N-diethyl-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

N,N-diethyl-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 17088368) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is N,N-diethyl-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID17088368
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC NameN,N-diethyl-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCN(CC)C(=O)C1Sc2nnc(-c3ccccc3)n2NC1c1ccccc1
InChIInChI=1S/C21H23N5OS/c1-3-25(4-2)20(27)18-17(15-11-7-5-8-12-15)24-26-19(22-23-21(26)28-18)16-13-9-6-10-14-16/h5-14,17-18,24H,3-4H2,1-2H3
InChIKeyVUKKSQHLQDSKMP-UHFFFAOYSA-N
XLogP3.57
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The IUPAC name of N,N-diethyl-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 17088368) is N,N-diethyl-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.
What is the SMILES notation for N,N-diethyl-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The canonical SMILES for N,N-diethyl-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is CCN(CC)C(=O)C1Sc2nnc(-c3ccccc3)n2NC1c1ccccc1.
What is the InChIKey of N,N-diethyl-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is VUKKSQHLQDSKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-3-25(4-2)20(27)18-17(15-11-7-5-8-12-15)24-26-19(22-23-21(26)28-18)16-13-9-6-10-14-16/h5-14,17-18,24H,3-4H2,1-2H3.
What are the key properties of N,N-diethyl-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
N,N-diethyl-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 393.52 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 17088368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).