N-(3,4-dichlorophenyl)-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H14Cl2N4O4S — CID 2747115

IUPACN-(3,4-dichlorophenyl)-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(=O)n1-c1ccc2c(c1)OCCO2)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H14Cl2N4O4S/c19-12-3-1-10(7-13(12)20)21-16(25)9-29-18-23-22-17(26)24(18)11-2-4-14-15(8-11)28-6-5-27-14/h1-4,7-8H,5-6,9H2,(H,21,25)(H,22,26)
InChIKeyIPIHCMIHJZNHDY-UHFFFAOYSA-N
MW453.31 g/mol
LogP3.37
Rot. Bonds5

About N-(3,4-dichlorophenyl)-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3,4-dichlorophenyl)-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2747115) has the molecular formula C18H14Cl2N4O4S and a molecular weight of 453.31 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2747115
Molecular FormulaC18H14Cl2N4O4S
Molecular Weight453.31 g/mol
Exact Mass452.01
IUPAC NameN-(3,4-dichlorophenyl)-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(=O)n1-c1ccc2c(c1)OCCO2)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H14Cl2N4O4S/c19-12-3-1-10(7-13(12)20)21-16(25)9-29-18-23-22-17(26)24(18)11-2-4-14-15(8-11)28-6-5-27-14/h1-4,7-8H,5-6,9H2,(H,21,25)(H,22,26)
InChIKeyIPIHCMIHJZNHDY-UHFFFAOYSA-N
XLogP3.37
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.31
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2042069
N-(3-chloro-4-methoxyphenyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 51174340
N-(3-chloro-4-methoxyphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 2641043
2-[[4,6-bis[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 110184146
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 1175731
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 3239180
N-(3-chloro-4-methylphenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51141479
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetamide;hydrochloride
CID 45133479
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 16532631
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5217347
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 978945
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1449756

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,4-dichlorophenyl)-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2747115) is N-(3,4-dichlorophenyl)-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1n[nH]c(=O)n1-c1ccc2c(c1)OCCO2)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-(3,4-dichlorophenyl)-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is IPIHCMIHJZNHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N4O4S/c19-12-3-1-10(7-13(12)20)21-16(25)9-29-18-23-22-17(26)24(18)11-2-4-14-15(8-11)28-6-5-27-14/h1-4,7-8H,5-6,9H2,(H,21,25)(H,22,26).
What are the key properties of N-(3,4-dichlorophenyl)-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3,4-dichlorophenyl)-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 453.31 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2747115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).