3-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]propan-1-ol

C13H12Cl2N4OS — CID 139070835

IUPAC3-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]propan-1-ol
SMILESOCCCc1nnc2n1N=C(c1ccc(Cl)cc1Cl)CS2
InChIInChI=1S/C13H12Cl2N4OS/c14-8-3-4-9(10(15)6-8)11-7-21-13-17-16-12(2-1-5-20)19(13)18-11/h3-4,6,20H,1-2,5,7H2
InChIKeyMSHJOHRYJHCQGF-UHFFFAOYSA-N
MW343.24 g/mol
LogP2.87
Rot. Bonds4

About 3-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]propan-1-ol

3-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]propan-1-ol (PubChem CID 139070835) has the molecular formula C13H12Cl2N4OS and a molecular weight of 343.24 g/mol. Its IUPAC name is 3-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]propan-1-ol.

Molecular Properties

Compound Name3-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]propan-1-ol
PubChem CID139070835
Molecular FormulaC13H12Cl2N4OS
Molecular Weight343.24 g/mol
Exact Mass342.01
IUPAC Name3-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]propan-1-ol
SMILESOCCCc1nnc2n1N=C(c1ccc(Cl)cc1Cl)CS2
InChIInChI=1S/C13H12Cl2N4OS/c14-8-3-4-9(10(15)6-8)11-7-21-13-17-16-12(2-1-5-20)19(13)18-11/h3-4,6,20H,1-2,5,7H2
InChIKeyMSHJOHRYJHCQGF-UHFFFAOYSA-N
XLogP2.87
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.24
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]propan-1-ol?
The IUPAC name of 3-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]propan-1-ol (CID 139070835) is 3-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]propan-1-ol.
What is the SMILES notation for 3-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]propan-1-ol?
The canonical SMILES for 3-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]propan-1-ol is OCCCc1nnc2n1N=C(c1ccc(Cl)cc1Cl)CS2.
What is the InChIKey of 3-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]propan-1-ol?
The InChIKey is MSHJOHRYJHCQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N4OS/c14-8-3-4-9(10(15)6-8)11-7-21-13-17-16-12(2-1-5-20)19(13)18-11/h3-4,6,20H,1-2,5,7H2.
What are the key properties of 3-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]propan-1-ol?
3-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]propan-1-ol has a molecular weight of 343.24 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]propan-1-ol is sourced from PubChem (CID 139070835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).