N-(3-chloro-2-methylphenyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

C24H20ClN5OS — CID 22332455

IUPACN-(3-chloro-2-methylphenyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)C1Sc2nnc(-c3ccccc3)n2NC1c1ccccc1
InChIInChI=1S/C24H20ClN5OS/c1-15-18(25)13-8-14-19(15)26-23(31)21-20(16-9-4-2-5-10-16)29-30-22(27-28-24(30)32-21)17-11-6-3-7-12-17/h2-14,20-21,29H,1H3,(H,26,31)
InChIKeyPZDUDOKQRYJWFQ-UHFFFAOYSA-N
MW461.98 g/mol
LogP5.30
Rot. Bonds4

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

N-(3-chloro-2-methylphenyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 22332455) has the molecular formula C24H20ClN5OS and a molecular weight of 461.98 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID22332455
Molecular FormulaC24H20ClN5OS
Molecular Weight461.98 g/mol
Exact Mass461.11
IUPAC NameN-(3-chloro-2-methylphenyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)C1Sc2nnc(-c3ccccc3)n2NC1c1ccccc1
InChIInChI=1S/C24H20ClN5OS/c1-15-18(25)13-8-14-19(15)26-23(31)21-20(16-9-4-2-5-10-16)29-30-22(27-28-24(30)32-21)17-11-6-3-7-12-17/h2-14,20-21,29H,1H3,(H,26,31)
InChIKeyPZDUDOKQRYJWFQ-UHFFFAOYSA-N
XLogP5.30
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.98
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-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-(3-chloro-2-methylphenyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 22332455) is N-(3-chloro-2-methylphenyl)-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-(3-chloro-2-methylphenyl)-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-(3-chloro-2-methylphenyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is Cc1c(Cl)cccc1NC(=O)C1Sc2nnc(-c3ccccc3)n2NC1c1ccccc1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is PZDUDOKQRYJWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5OS/c1-15-18(25)13-8-14-19(15)26-23(31)21-20(16-9-4-2-5-10-16)29-30-22(27-28-24(30)32-21)17-11-6-3-7-12-17/h2-14,20-21,29H,1H3,(H,26,31).
What are the key properties of N-(3-chloro-2-methylphenyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
N-(3-chloro-2-methylphenyl)-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 461.98 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-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 22332455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).