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

C13H11ClN6O3S — CID 135680650

IUPACN-(3-chloro-4-methoxyphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc3[nH]c(=O)cnn23)cc1Cl
InChIInChI=1S/C13H11ClN6O3S/c1-23-9-3-2-7(4-8(9)14)16-11(22)6-24-13-19-18-12-17-10(21)5-15-20(12)13/h2-5H,6H2,1H3,(H,16,22)(H,17,18,21)
InChIKeyLCNWVVILGWZLTL-UHFFFAOYSA-N
MW366.79 g/mol
LogP1.21
Rot. Bonds5

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

N-(3-chloro-4-methoxyphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide (PubChem CID 135680650) has the molecular formula C13H11ClN6O3S and a molecular weight of 366.79 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide
PubChem CID135680650
Molecular FormulaC13H11ClN6O3S
Molecular Weight366.79 g/mol
Exact Mass366.03
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc3[nH]c(=O)cnn23)cc1Cl
InChIInChI=1S/C13H11ClN6O3S/c1-23-9-3-2-7(4-8(9)14)16-11(22)6-24-13-19-18-12-17-10(21)5-15-20(12)13/h2-5H,6H2,1H3,(H,16,22)(H,17,18,21)
InChIKeyLCNWVVILGWZLTL-UHFFFAOYSA-N
XLogP1.21
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.79
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide
CID 135680647
N-(4-ethoxyphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide
CID 135680629
N-(3-chloro-4-methoxyphenyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 51174340
N-(2,4-dimethylphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide
CID 135680640
N-(3-chloro-4-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9422064
N-(3-chloro-4-methoxyphenyl)-2-[[5-(2-chlorophenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3578442
N-(3-chloro-4-methoxyphenyl)-2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2033469
N-(3-chloro-4-methoxyphenyl)-2-(4-fluorophenyl)sulfanylacetamide
CID 972558
N-(3-chloro-4-methoxyphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16586434
N-(3-chloro-4-methoxyphenyl)-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3279104
N-(3-chloro-4-methoxyphenyl)-2-[[5-(1H-indazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2354559
N-(3-chloro-4-methoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3895754

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide (CID 135680650) is N-(3-chloro-4-methoxyphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide is COc1ccc(NC(=O)CSc2nnc3[nH]c(=O)cnn23)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide?
The InChIKey is LCNWVVILGWZLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN6O3S/c1-23-9-3-2-7(4-8(9)14)16-11(22)6-24-13-19-18-12-17-10(21)5-15-20(12)13/h2-5H,6H2,1H3,(H,16,22)(H,17,18,21).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide?
N-(3-chloro-4-methoxyphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide has a molecular weight of 366.79 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 135680650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).