N-(2-chlorophenyl)-3-ethyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

C19H18ClN5OS — CID 17096229

IUPACN-(2-chlorophenyl)-3-ethyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCc1nnc2n1NC(c1ccccc1)C(C(=O)Nc1ccccc1Cl)S2
InChIInChI=1S/C19H18ClN5OS/c1-2-15-22-23-19-25(15)24-16(12-8-4-3-5-9-12)17(27-19)18(26)21-14-11-7-6-10-13(14)20/h3-11,16-17,24H,2H2,1H3,(H,21,26)
InChIKeyOIRDMVLQYLTCNO-UHFFFAOYSA-N
MW399.91 g/mol
LogP3.89
Rot. Bonds4

About N-(2-chlorophenyl)-3-ethyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

N-(2-chlorophenyl)-3-ethyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 17096229) has the molecular formula C19H18ClN5OS and a molecular weight of 399.91 g/mol. Its IUPAC name is N-(2-chlorophenyl)-3-ethyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-3-ethyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID17096229
Molecular FormulaC19H18ClN5OS
Molecular Weight399.91 g/mol
Exact Mass399.09
IUPAC NameN-(2-chlorophenyl)-3-ethyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCc1nnc2n1NC(c1ccccc1)C(C(=O)Nc1ccccc1Cl)S2
InChIInChI=1S/C19H18ClN5OS/c1-2-15-22-23-19-25(15)24-16(12-8-4-3-5-9-12)17(27-19)18(26)21-14-11-7-6-10-13(14)20/h3-11,16-17,24H,2H2,1H3,(H,21,26)
InChIKeyOIRDMVLQYLTCNO-UHFFFAOYSA-N
XLogP3.89
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.91
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-3-ethyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The IUPAC name of N-(2-chlorophenyl)-3-ethyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 17096229) is N-(2-chlorophenyl)-3-ethyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.
What is the SMILES notation for N-(2-chlorophenyl)-3-ethyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The canonical SMILES for N-(2-chlorophenyl)-3-ethyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is CCc1nnc2n1NC(c1ccccc1)C(C(=O)Nc1ccccc1Cl)S2.
What is the InChIKey of N-(2-chlorophenyl)-3-ethyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is OIRDMVLQYLTCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5OS/c1-2-15-22-23-19-25(15)24-16(12-8-4-3-5-9-12)17(27-19)18(26)21-14-11-7-6-10-13(14)20/h3-11,16-17,24H,2H2,1H3,(H,21,26).
What are the key properties of N-(2-chlorophenyl)-3-ethyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
N-(2-chlorophenyl)-3-ethyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 399.91 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-3-ethyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 17096229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).