2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide

C15H11Cl2N5O3S — CID 35950250

IUPAC2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc2c(Cl)cc(Cl)cn12
InChIInChI=1S/C15H11Cl2N5O3S/c1-8-4-10(22(24)25)2-3-12(8)18-13(23)7-26-15-20-19-14-11(17)5-9(16)6-21(14)15/h2-6H,7H2,1H3,(H,18,23)
InChIKeyMZGZRIWUHGSKFB-UHFFFAOYSA-N
MW412.26 g/mol
LogP3.98
Rot. Bonds5

About 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide

2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide (PubChem CID 35950250) has the molecular formula C15H11Cl2N5O3S and a molecular weight of 412.26 g/mol. Its IUPAC name is 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
PubChem CID35950250
Molecular FormulaC15H11Cl2N5O3S
Molecular Weight412.26 g/mol
Exact Mass411.00
IUPAC Name2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc2c(Cl)cc(Cl)cn12
InChIInChI=1S/C15H11Cl2N5O3S/c1-8-4-10(22(24)25)2-3-12(8)18-13(23)7-26-15-20-19-14-11(17)5-9(16)6-21(14)15/h2-6H,7H2,1H3,(H,18,23)
InChIKeyMZGZRIWUHGSKFB-UHFFFAOYSA-N
XLogP3.98
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.26
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-acetylphenyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetamide
CID 2522652
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide
CID 4674077
2-[[5-[(4-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 3138541
2-[[2-acetyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 3127706
2-chloro-N-[[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126360843
2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 7878390
N-(2-methyl-4-nitrophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7675488
N-(2-methyl-4-nitrophenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4043986
2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 3190012
2,4-dichloro-N-[(1R)-3-methyl-1-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide
CID 126365471
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 8971120
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 4274045

Frequently Asked Questions

What is the IUPAC name of 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide?
The IUPAC name of 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide (CID 35950250) is 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide?
The canonical SMILES for 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc2c(Cl)cc(Cl)cn12.
What is the InChIKey of 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide?
The InChIKey is MZGZRIWUHGSKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N5O3S/c1-8-4-10(22(24)25)2-3-12(8)18-13(23)7-26-15-20-19-14-11(17)5-9(16)6-21(14)15/h2-6H,7H2,1H3,(H,18,23).
What are the key properties of 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide?
2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide has a molecular weight of 412.26 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide is sourced from PubChem (CID 35950250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).