(3-fluorophenyl)-[3-[(3-methoxyphenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]methanone

C19H17FN4O3S — CID 42687952

IUPAC(3-fluorophenyl)-[3-[(3-methoxyphenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]methanone
SMILESCOc1cccc(OCc2nnc3n2N(C(=O)c2cccc(F)c2)CCS3)c1
InChIInChI=1S/C19H17FN4O3S/c1-26-15-6-3-7-16(11-15)27-12-17-21-22-19-24(17)23(8-9-28-19)18(25)13-4-2-5-14(20)10-13/h2-7,10-11H,8-9,12H2,1H3
InChIKeyNIAWPVXMXSDRHA-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.89
Rot. Bonds5

About (3-fluorophenyl)-[3-[(3-methoxyphenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]methanone

(3-fluorophenyl)-[3-[(3-methoxyphenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]methanone (PubChem CID 42687952) has the molecular formula C19H17FN4O3S and a molecular weight of 400.44 g/mol. Its IUPAC name is (3-fluorophenyl)-[3-[(3-methoxyphenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]methanone.

Molecular Properties

Compound Name(3-fluorophenyl)-[3-[(3-methoxyphenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]methanone
PubChem CID42687952
Molecular FormulaC19H17FN4O3S
Molecular Weight400.44 g/mol
Exact Mass400.10
IUPAC Name(3-fluorophenyl)-[3-[(3-methoxyphenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]methanone
SMILESCOc1cccc(OCc2nnc3n2N(C(=O)c2cccc(F)c2)CCS3)c1
InChIInChI=1S/C19H17FN4O3S/c1-26-15-6-3-7-16(11-15)27-12-17-21-22-19-24(17)23(8-9-28-19)18(25)13-4-2-5-14(20)10-13/h2-7,10-11H,8-9,12H2,1H3
InChIKeyNIAWPVXMXSDRHA-UHFFFAOYSA-N
XLogP2.89
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3-fluorophenyl)-[3-[(3-methoxyphenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]methanone with MolForge

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Related Compounds

[3-[(3-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 42875757
methyl 3-[(3-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxylate
CID 42875760
[3-[(3-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-(3,5-difluorophenyl)methanone
CID 42687971
[3-[(2,4-difluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-(3,5-difluorophenyl)methanone
CID 42688045
[3-[(3-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 42875730
1-[3-[(3-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-2-phenylbutan-1-one
CID 42688009
[3-[(2,4-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-(3,5-dimethoxyphenyl)methanone
CID 42875700
phenyl 3-[(3-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxylate
CID 42876436
[3-[(2-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 42688003
N-(cyclohexylmethyl)-3-[(2-methoxyphenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxamide
CID 42689987
3-[(3-fluorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
CID 117257338
1-(3-fluorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 8676190

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[3-[(3-methoxyphenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]methanone?
The IUPAC name of (3-fluorophenyl)-[3-[(3-methoxyphenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]methanone (CID 42687952) is (3-fluorophenyl)-[3-[(3-methoxyphenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]methanone.
What is the SMILES notation for (3-fluorophenyl)-[3-[(3-methoxyphenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]methanone?
The canonical SMILES for (3-fluorophenyl)-[3-[(3-methoxyphenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]methanone is COc1cccc(OCc2nnc3n2N(C(=O)c2cccc(F)c2)CCS3)c1.
What is the InChIKey of (3-fluorophenyl)-[3-[(3-methoxyphenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]methanone?
The InChIKey is NIAWPVXMXSDRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3S/c1-26-15-6-3-7-16(11-15)27-12-17-21-22-19-24(17)23(8-9-28-19)18(25)13-4-2-5-14(20)10-13/h2-7,10-11H,8-9,12H2,1H3.
What are the key properties of (3-fluorophenyl)-[3-[(3-methoxyphenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]methanone?
(3-fluorophenyl)-[3-[(3-methoxyphenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]methanone has a molecular weight of 400.44 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[3-[(3-methoxyphenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]methanone is sourced from PubChem (CID 42687952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).