1-[3-(2-methylphenyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-2-phenylmethoxyethanone

C20H20N4O2S — CID 42694978

IUPAC1-[3-(2-methylphenyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-2-phenylmethoxyethanone
SMILESCc1ccccc1-c1nnc2n1N(C(=O)COCc1ccccc1)CCS2
InChIInChI=1S/C20H20N4O2S/c1-15-7-5-6-10-17(15)19-21-22-20-24(19)23(11-12-27-20)18(25)14-26-13-16-8-3-2-4-9-16/h2-10H,11-14H2,1H3
InChIKeyFTCBTUMPSKVZHS-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.04
Rot. Bonds5

About 1-[3-(2-methylphenyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-2-phenylmethoxyethanone

1-[3-(2-methylphenyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-2-phenylmethoxyethanone (PubChem CID 42694978) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-[3-(2-methylphenyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-2-phenylmethoxyethanone.

Molecular Properties

Compound Name1-[3-(2-methylphenyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-2-phenylmethoxyethanone
PubChem CID42694978
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name1-[3-(2-methylphenyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-2-phenylmethoxyethanone
SMILESCc1ccccc1-c1nnc2n1N(C(=O)COCc1ccccc1)CCS2
InChIInChI=1S/C20H20N4O2S/c1-15-7-5-6-10-17(15)19-21-22-20-24(19)23(11-12-27-20)18(25)14-26-13-16-8-3-2-4-9-16/h2-10H,11-14H2,1H3
InChIKeyFTCBTUMPSKVZHS-UHFFFAOYSA-N
XLogP3.04
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylphenyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-2-phenylmethoxyethanone?
The IUPAC name of 1-[3-(2-methylphenyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-2-phenylmethoxyethanone (CID 42694978) is 1-[3-(2-methylphenyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-2-phenylmethoxyethanone.
What is the SMILES notation for 1-[3-(2-methylphenyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-2-phenylmethoxyethanone?
The canonical SMILES for 1-[3-(2-methylphenyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-2-phenylmethoxyethanone is Cc1ccccc1-c1nnc2n1N(C(=O)COCc1ccccc1)CCS2.
What is the InChIKey of 1-[3-(2-methylphenyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-2-phenylmethoxyethanone?
The InChIKey is FTCBTUMPSKVZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-15-7-5-6-10-17(15)19-21-22-20-24(19)23(11-12-27-20)18(25)14-26-13-16-8-3-2-4-9-16/h2-10H,11-14H2,1H3.
What are the key properties of 1-[3-(2-methylphenyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-2-phenylmethoxyethanone?
1-[3-(2-methylphenyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-2-phenylmethoxyethanone has a molecular weight of 380.47 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylphenyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 42694978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).