N-[2-hydroxy-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide

C22H24N4O5S — CID 2977461

IUPACN-[2-hydroxy-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)CSc2nnc(C(CO)NC(=O)c3ccc(OC)cc3)n2C)cc1
InChIInChI=1S/C22H24N4O5S/c1-26-20(18(12-27)23-21(29)15-6-10-17(31-3)11-7-15)24-25-22(26)32-13-19(28)14-4-8-16(30-2)9-5-14/h4-11,18,27H,12-13H2,1-3H3,(H,23,29)
InChIKeyZZQXFQFTAOZVEL-UHFFFAOYSA-N
MW456.52 g/mol
LogP2.27
Rot. Bonds10

About N-[2-hydroxy-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide

N-[2-hydroxy-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide (PubChem CID 2977461) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is N-[2-hydroxy-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-hydroxy-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
PubChem CID2977461
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC NameN-[2-hydroxy-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)CSc2nnc(C(CO)NC(=O)c3ccc(OC)cc3)n2C)cc1
InChIInChI=1S/C22H24N4O5S/c1-26-20(18(12-27)23-21(29)15-6-10-17(31-3)11-7-15)24-25-22(26)32-13-19(28)14-4-8-16(30-2)9-5-14/h4-11,18,27H,12-13H2,1-3H3,(H,23,29)
InChIKeyZZQXFQFTAOZVEL-UHFFFAOYSA-N
XLogP2.27
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[2-hydroxy-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide with MolForge

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Related Compounds

N-[1-(5-{[2-(4-fluorophenoxy)ethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide
CID 45247184
Triazole 1d
CID 121237837
Triazole 1e
CID 121237838
N-[2-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 2964970
Triazole 1f
CID 121237839
2-{4-Ethyl-5-[(4-methoxy-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-1-(4-methoxy-phenyl)-ethanone
CID 647326
1-(4-Methoxy-phenyl)-2-{5-[(4-methoxy-phenylamino)-methyl]-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl}-ethanone
CID 654433
N-[(4-ethyl-5-{[2-(4-methoxyphenyl)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)methyl]-3,4-dimethoxybenzamide
CID 1262670
4-methoxy-N-({4-methyl-5-[(2-oxo-2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)benzamide
CID 1262740
N-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)acetamide
CID 1262768
N-[2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 1266204
N-[2-(4-ethyl-5-{[2-(4-methoxyphenyl)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 1299132

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide?
The IUPAC name of N-[2-hydroxy-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide (CID 2977461) is N-[2-hydroxy-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-hydroxy-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-hydroxy-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide is COc1ccc(C(=O)CSc2nnc(C(CO)NC(=O)c3ccc(OC)cc3)n2C)cc1.
What is the InChIKey of N-[2-hydroxy-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide?
The InChIKey is ZZQXFQFTAOZVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-26-20(18(12-27)23-21(29)15-6-10-17(31-3)11-7-15)24-25-22(26)32-13-19(28)14-4-8-16(30-2)9-5-14/h4-11,18,27H,12-13H2,1-3H3,(H,23,29).
What are the key properties of N-[2-hydroxy-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide?
N-[2-hydroxy-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide has a molecular weight of 456.52 g/mol, XLogP of 2.27, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 2977461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).