1-(4-chlorophenyl)-3-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)urea

C13H12ClN5OS — CID 108780553

IUPAC1-(4-chlorophenyl)-3-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)urea
SMILESCc1sc2nc(NC(=O)Nc3ccc(Cl)cc3)nn2c1C
InChIInChI=1S/C13H12ClN5OS/c1-7-8(2)21-13-17-11(18-19(7)13)16-12(20)15-10-5-3-9(14)4-6-10/h3-6H,1-2H3,(H2,15,16,18,20)
InChIKeyQYAAAIDWYWTGOL-UHFFFAOYSA-N
MW321.79 g/mol
LogP3.71
Rot. Bonds2

About 1-(4-chlorophenyl)-3-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)urea

1-(4-chlorophenyl)-3-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)urea (PubChem CID 108780553) has the molecular formula C13H12ClN5OS and a molecular weight of 321.79 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)urea
PubChem CID108780553
Molecular FormulaC13H12ClN5OS
Molecular Weight321.79 g/mol
Exact Mass321.05
IUPAC Name1-(4-chlorophenyl)-3-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)urea
SMILESCc1sc2nc(NC(=O)Nc3ccc(Cl)cc3)nn2c1C
InChIInChI=1S/C13H12ClN5OS/c1-7-8(2)21-13-17-11(18-19(7)13)16-12(20)15-10-5-3-9(14)4-6-10/h3-6H,1-2H3,(H2,15,16,18,20)
InChIKeyQYAAAIDWYWTGOL-UHFFFAOYSA-N
XLogP3.71
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)urea?
The IUPAC name of 1-(4-chlorophenyl)-3-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)urea (CID 108780553) is 1-(4-chlorophenyl)-3-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)urea is Cc1sc2nc(NC(=O)Nc3ccc(Cl)cc3)nn2c1C.
What is the InChIKey of 1-(4-chlorophenyl)-3-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)urea?
The InChIKey is QYAAAIDWYWTGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5OS/c1-7-8(2)21-13-17-11(18-19(7)13)16-12(20)15-10-5-3-9(14)4-6-10/h3-6H,1-2H3,(H2,15,16,18,20).
What are the key properties of 1-(4-chlorophenyl)-3-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)urea?
1-(4-chlorophenyl)-3-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)urea has a molecular weight of 321.79 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)urea is sourced from PubChem (CID 108780553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).