[3-[(4-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-cyclohexylmethanone

C18H21ClN4O2S — CID 46077661

IUPAC[3-[(4-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)N1CCSc2nnc(COc3ccc(Cl)cc3)n21
InChIInChI=1S/C18H21ClN4O2S/c19-14-6-8-15(9-7-14)25-12-16-20-21-18-23(16)22(10-11-26-18)17(24)13-4-2-1-3-5-13/h6-9,13H,1-5,10-12H2
InChIKeyJQSPWLAYIBTPDB-UHFFFAOYSA-N
MW392.91 g/mol
LogP3.66
Rot. Bonds4

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

[3-[(4-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-cyclohexylmethanone (PubChem CID 46077661) has the molecular formula C18H21ClN4O2S and a molecular weight of 392.91 g/mol. Its IUPAC name is [3-[(4-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-cyclohexylmethanone.

Molecular Properties

Compound Name[3-[(4-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-cyclohexylmethanone
PubChem CID46077661
Molecular FormulaC18H21ClN4O2S
Molecular Weight392.91 g/mol
Exact Mass392.11
IUPAC Name[3-[(4-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)N1CCSc2nnc(COc3ccc(Cl)cc3)n21
InChIInChI=1S/C18H21ClN4O2S/c19-14-6-8-15(9-7-14)25-12-16-20-21-18-23(16)22(10-11-26-18)17(24)13-4-2-1-3-5-13/h6-9,13H,1-5,10-12H2
InChIKeyJQSPWLAYIBTPDB-UHFFFAOYSA-N
XLogP3.66
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-cyclohexylmethanone?
The IUPAC name of [3-[(4-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-cyclohexylmethanone (CID 46077661) is [3-[(4-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-cyclohexylmethanone.
What is the SMILES notation for [3-[(4-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-cyclohexylmethanone?
The canonical SMILES for [3-[(4-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-cyclohexylmethanone is O=C(C1CCCCC1)N1CCSc2nnc(COc3ccc(Cl)cc3)n21.
What is the InChIKey of [3-[(4-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-cyclohexylmethanone?
The InChIKey is JQSPWLAYIBTPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2S/c19-14-6-8-15(9-7-14)25-12-16-20-21-18-23(16)22(10-11-26-18)17(24)13-4-2-1-3-5-13/h6-9,13H,1-5,10-12H2.
What are the key properties of [3-[(4-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-cyclohexylmethanone?
[3-[(4-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-cyclohexylmethanone has a molecular weight of 392.91 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-cyclohexylmethanone is sourced from PubChem (CID 46077661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).