2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide

C19H20N6OS2 — CID 3227432

IUPAC2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1csc(NC(=O)CSc2nnc3c4ccccc4nc(C(C)(C)C)n23)n1
InChIInChI=1S/C19H20N6OS2/c1-11-9-27-17(20-11)22-14(26)10-28-18-24-23-15-12-7-5-6-8-13(12)21-16(25(15)18)19(2,3)4/h5-9H,10H2,1-4H3,(H,20,22,26)
InChIKeyZLGVHPXCKGHQLB-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.07
Rot. Bonds4

About 2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide

2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (PubChem CID 3227432) has the molecular formula C19H20N6OS2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
PubChem CID3227432
Molecular FormulaC19H20N6OS2
Molecular Weight412.54 g/mol
Exact Mass412.11
IUPAC Name2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1csc(NC(=O)CSc2nnc3c4ccccc4nc(C(C)(C)C)n23)n1
InChIInChI=1S/C19H20N6OS2/c1-11-9-27-17(20-11)22-14(26)10-28-18-24-23-15-12-7-5-6-8-13(12)21-16(25(15)18)19(2,3)4/h5-9H,10H2,1-4H3,(H,20,22,26)
InChIKeyZLGVHPXCKGHQLB-UHFFFAOYSA-N
XLogP4.07
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (CID 3227432) is 2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is Cc1csc(NC(=O)CSc2nnc3c4ccccc4nc(C(C)(C)C)n23)n1.
What is the InChIKey of 2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is ZLGVHPXCKGHQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6OS2/c1-11-9-27-17(20-11)22-14(26)10-28-18-24-23-15-12-7-5-6-8-13(12)21-16(25(15)18)19(2,3)4/h5-9H,10H2,1-4H3,(H,20,22,26).
What are the key properties of 2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 412.54 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 3227432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).