N-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-4-propan-2-ylbenzamide

C16H18N4OS — CID 108727684

IUPACN-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-4-propan-2-ylbenzamide
SMILESCc1sc2nc(NC(=O)c3ccc(C(C)C)cc3)nn2c1C
InChIInChI=1S/C16H18N4OS/c1-9(2)12-5-7-13(8-6-12)14(21)17-15-18-16-20(19-15)10(3)11(4)22-16/h5-9H,1-4H3,(H,17,19,21)
InChIKeyKHNSASGJLMETOJ-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.78
Rot. Bonds3

About N-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-4-propan-2-ylbenzamide

N-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-4-propan-2-ylbenzamide (PubChem CID 108727684) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is N-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-4-propan-2-ylbenzamide
PubChem CID108727684
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC NameN-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-4-propan-2-ylbenzamide
SMILESCc1sc2nc(NC(=O)c3ccc(C(C)C)cc3)nn2c1C
InChIInChI=1S/C16H18N4OS/c1-9(2)12-5-7-13(8-6-12)14(21)17-15-18-16-20(19-15)10(3)11(4)22-16/h5-9H,1-4H3,(H,17,19,21)
InChIKeyKHNSASGJLMETOJ-UHFFFAOYSA-N
XLogP3.78
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-4-propan-2-ylbenzamide?
The IUPAC name of N-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-4-propan-2-ylbenzamide (CID 108727684) is N-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-4-propan-2-ylbenzamide.
What is the SMILES notation for N-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-4-propan-2-ylbenzamide?
The canonical SMILES for N-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-4-propan-2-ylbenzamide is Cc1sc2nc(NC(=O)c3ccc(C(C)C)cc3)nn2c1C.
What is the InChIKey of N-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-4-propan-2-ylbenzamide?
The InChIKey is KHNSASGJLMETOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-9(2)12-5-7-13(8-6-12)14(21)17-15-18-16-20(19-15)10(3)11(4)22-16/h5-9H,1-4H3,(H,17,19,21).
What are the key properties of N-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-4-propan-2-ylbenzamide?
N-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-4-propan-2-ylbenzamide has a molecular weight of 314.41 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-4-propan-2-ylbenzamide is sourced from PubChem (CID 108727684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).