[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

C20H18Cl2N4O4S — CID 42875700

IUPAC[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
SMILESCOc1cc(OC)cc(C(=O)N2CCSc3nnc(COc4ccc(Cl)cc4Cl)n32)c1
InChIInChI=1S/C20H18Cl2N4O4S/c1-28-14-7-12(8-15(10-14)29-2)19(27)25-5-6-31-20-24-23-18(26(20)25)11-30-17-4-3-13(21)9-16(17)22/h3-4,7-10H,5-6,11H2,1-2H3
InChIKeyKOJDMTMPNPWUAH-UHFFFAOYSA-N
MW481.36 g/mol
LogP4.07
Rot. Bonds6

About [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

[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 (PubChem CID 42875700) has the molecular formula C20H18Cl2N4O4S and a molecular weight of 481.36 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID42875700
Molecular FormulaC20H18Cl2N4O4S
Molecular Weight481.36 g/mol
Exact Mass480.04
IUPAC Name[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
SMILESCOc1cc(OC)cc(C(=O)N2CCSc3nnc(COc4ccc(Cl)cc4Cl)n32)c1
InChIInChI=1S/C20H18Cl2N4O4S/c1-28-14-7-12(8-15(10-14)29-2)19(27)25-5-6-31-20-24-23-18(26(20)25)11-30-17-4-3-13(21)9-16(17)22/h3-4,7-10H,5-6,11H2,1-2H3
InChIKeyKOJDMTMPNPWUAH-UHFFFAOYSA-N
XLogP4.07
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.36
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1cc(OC)cc(C(=O)N2CCSc3nnc(COc4ccc(Cl)cc4Cl)n32)c1.
What is the InChIKey of [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?
The InChIKey is KOJDMTMPNPWUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O4S/c1-28-14-7-12(8-15(10-14)29-2)19(27)25-5-6-31-20-24-23-18(26(20)25)11-30-17-4-3-13(21)9-16(17)22/h3-4,7-10H,5-6,11H2,1-2H3.
What are the key properties of [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?
[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 has a molecular weight of 481.36 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 42875700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).