3-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,1-diethylurea

C17H21N5OS — CID 108728180

IUPAC3-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1nc2scc(-c3ccc(C)cc3C)n2n1
InChIInChI=1S/C17H21N5OS/c1-5-21(6-2)16(23)18-15-19-17-22(20-15)14(10-24-17)13-8-7-11(3)9-12(13)4/h7-10H,5-6H2,1-4H3,(H,18,20,23)
InChIKeyICOIZMIBEUADMO-UHFFFAOYSA-N
MW343.46 g/mol
LogP3.95
Rot. Bonds4

About 3-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,1-diethylurea

3-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,1-diethylurea (PubChem CID 108728180) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is 3-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,1-diethylurea
PubChem CID108728180
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC Name3-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1nc2scc(-c3ccc(C)cc3C)n2n1
InChIInChI=1S/C17H21N5OS/c1-5-21(6-2)16(23)18-15-19-17-22(20-15)14(10-24-17)13-8-7-11(3)9-12(13)4/h7-10H,5-6H2,1-4H3,(H,18,20,23)
InChIKeyICOIZMIBEUADMO-UHFFFAOYSA-N
XLogP3.95
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide
CID 108728181
N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-methoxyacetamide
CID 108728228
N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(4-methylphenyl)-4-oxobutanamide
CID 108728212
2-chloroethyl N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamate
CID 108728178
N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-methyl-4-nitrobenzamide
CID 108728149
(E)-N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 108752111
N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 108780619
1-[3-(dimethylamino)propyl]-N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 108809934
6-(2,4-dimethylphenyl)-N-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine
CID 108772329
2,4-dimethyl-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzenesulfonamide
CID 108780603
3-(2,4-dimethylphenyl)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one
CID 141198279
N-[6-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide
CID 108728630

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,1-diethylurea?
The IUPAC name of 3-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,1-diethylurea (CID 108728180) is 3-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,1-diethylurea.
What is the SMILES notation for 3-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,1-diethylurea?
The canonical SMILES for 3-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,1-diethylurea is CCN(CC)C(=O)Nc1nc2scc(-c3ccc(C)cc3C)n2n1.
What is the InChIKey of 3-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,1-diethylurea?
The InChIKey is ICOIZMIBEUADMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-5-21(6-2)16(23)18-15-19-17-22(20-15)14(10-24-17)13-8-7-11(3)9-12(13)4/h7-10H,5-6H2,1-4H3,(H,18,20,23).
What are the key properties of 3-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,1-diethylurea?
3-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,1-diethylurea has a molecular weight of 343.46 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,1-diethylurea is sourced from PubChem (CID 108728180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).