2-[(6-tert-butyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide

C17H19ClN6O2S — CID 135906712

IUPAC2-[(6-tert-butyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
SMILESCc1c(Cl)cccc1NC(=O)CSc1nnc2[nH]c(=O)c(C(C)(C)C)nn12
InChIInChI=1S/C17H19ClN6O2S/c1-9-10(18)6-5-7-11(9)19-12(25)8-27-16-22-21-15-20-14(26)13(17(2,3)4)23-24(15)16/h5-7H,8H2,1-4H3,(H,19,25)(H,20,21,26)
InChIKeyGGUTYMAZLQCXLK-UHFFFAOYSA-N
MW406.90 g/mol
LogP2.80
Rot. Bonds4

About 2-[(6-tert-butyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide

2-[(6-tert-butyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide (PubChem CID 135906712) has the molecular formula C17H19ClN6O2S and a molecular weight of 406.90 g/mol. Its IUPAC name is 2-[(6-tert-butyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(6-tert-butyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
PubChem CID135906712
Molecular FormulaC17H19ClN6O2S
Molecular Weight406.90 g/mol
Exact Mass406.10
IUPAC Name2-[(6-tert-butyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
SMILESCc1c(Cl)cccc1NC(=O)CSc1nnc2[nH]c(=O)c(C(C)(C)C)nn12
InChIInChI=1S/C17H19ClN6O2S/c1-9-10(18)6-5-7-11(9)19-12(25)8-27-16-22-21-15-20-14(26)13(17(2,3)4)23-24(15)16/h5-7H,8H2,1-4H3,(H,19,25)(H,20,21,26)
InChIKeyGGUTYMAZLQCXLK-UHFFFAOYSA-N
XLogP2.80
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.90
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 2485543
2-[(6-tert-butyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 135810785
2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 17305168
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 2460888
methyl 2-[[2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 135870189
N-(2-methylphenyl)-2-[[6-(4-methylphenyl)-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]acetamide
CID 135680500
N-(3-chloro-2-methylphenyl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31784692
2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide
CID 4555270
N-(3-chloro-2-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2391024
N-(3-chloro-2-methylphenyl)-2-[(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 7532137
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 1206536
N-(3-chloro-2-methylphenyl)-2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17262325

Frequently Asked Questions

What is the IUPAC name of 2-[(6-tert-butyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide?
The IUPAC name of 2-[(6-tert-butyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide (CID 135906712) is 2-[(6-tert-butyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide.
What is the SMILES notation for 2-[(6-tert-butyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide?
The canonical SMILES for 2-[(6-tert-butyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide is Cc1c(Cl)cccc1NC(=O)CSc1nnc2[nH]c(=O)c(C(C)(C)C)nn12.
What is the InChIKey of 2-[(6-tert-butyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide?
The InChIKey is GGUTYMAZLQCXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6O2S/c1-9-10(18)6-5-7-11(9)19-12(25)8-27-16-22-21-15-20-14(26)13(17(2,3)4)23-24(15)16/h5-7H,8H2,1-4H3,(H,19,25)(H,20,21,26).
What are the key properties of 2-[(6-tert-butyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide?
2-[(6-tert-butyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide has a molecular weight of 406.90 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-tert-butyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide is sourced from PubChem (CID 135906712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).