N-(5-chloro-2-methoxyphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide

C13H11ClN6O3S — CID 135680647

IUPACN-(5-chloro-2-methoxyphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1nnc2[nH]c(=O)cnn12
InChIInChI=1S/C13H11ClN6O3S/c1-23-9-3-2-7(14)4-8(9)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)
InChIKeyQFHNNRMCFUHHFD-UHFFFAOYSA-N
MW366.79 g/mol
LogP1.21
Rot. Bonds5

About N-(5-chloro-2-methoxyphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide

N-(5-chloro-2-methoxyphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide (PubChem CID 135680647) has the molecular formula C13H11ClN6O3S and a molecular weight of 366.79 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide
PubChem CID135680647
Molecular FormulaC13H11ClN6O3S
Molecular Weight366.79 g/mol
Exact Mass366.03
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1nnc2[nH]c(=O)cnn12
InChIInChI=1S/C13H11ClN6O3S/c1-23-9-3-2-7(14)4-8(9)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)
InChIKeyQFHNNRMCFUHHFD-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-(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
N-(5-chloro-2-methoxyphenyl)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 135732078
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 35540790
N-(5-chloro-2-methoxyphenyl)-2-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 40981955
N-(5-chloro-2-methoxyphenyl)-2-[(6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]acetamide
CID 7184001
N-(5-chloro-2-methoxyphenyl)-2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301289
N-(5-chloro-2-methoxyphenyl)-2-[[5-(1-ethyl-2-oxo-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30859794
N-(5-chloro-2-methoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)acetamide
CID 43816419
N-(5-chloro-2-methoxyphenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1457504
N-(5-chloro-2-methoxyphenyl)-2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6401524
N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1143270
N-(5-chloro-2-methoxyphenyl)-2-[(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 18572300

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-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-(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) is N-(5-chloro-2-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-(5-chloro-2-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-(5-chloro-2-methoxyphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide is COc1ccc(Cl)cc1NC(=O)CSc1nnc2[nH]c(=O)cnn12.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide?
The InChIKey is QFHNNRMCFUHHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN6O3S/c1-23-9-3-2-7(14)4-8(9)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-(5-chloro-2-methoxyphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide?
N-(5-chloro-2-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-(5-chloro-2-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 135680647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).