N-[(2-methoxyphenyl)methyl]-N-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H24N4O3S — CID 7434422

IUPACN-[(2-methoxyphenyl)methyl]-N-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1CN(C)C(=O)CSc1n[nH]c(=O)n1CCc1ccccc1
InChIInChI=1S/C21H24N4O3S/c1-24(14-17-10-6-7-11-18(17)28-2)19(26)15-29-21-23-22-20(27)25(21)13-12-16-8-4-3-5-9-16/h3-11H,12-15H2,1-2H3,(H,22,27)
InChIKeyMFLXARPLWPTAQD-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.57
Rot. Bonds9

About N-[(2-methoxyphenyl)methyl]-N-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(2-methoxyphenyl)methyl]-N-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 7434422) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-N-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-N-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID7434422
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC NameN-[(2-methoxyphenyl)methyl]-N-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1CN(C)C(=O)CSc1n[nH]c(=O)n1CCc1ccccc1
InChIInChI=1S/C21H24N4O3S/c1-24(14-17-10-6-7-11-18(17)28-2)19(26)15-29-21-23-22-20(27)25(21)13-12-16-8-4-3-5-9-16/h3-11H,12-15H2,1-2H3,(H,22,27)
InChIKeyMFLXARPLWPTAQD-UHFFFAOYSA-N
XLogP2.57
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 42988646
2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
CID 41487316
N-[(3-methoxyphenyl)methyl]-N-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8630308
2-(1-benzyltetrazol-5-yl)sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 51259319
N-(2,5-dimethoxyphenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7445854
N-cyclopropyl-N-(4-methylcyclohexyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78867186
methyl 4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7445835
3-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-N-methylpropanamide
CID 94870765
N-(2-methylpropyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24761669
2-(4-hydroxyphenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 51099203
N-[(2-methoxyphenyl)methyl]-N-methyl-2-(4-methylphenyl)sulfanylacetamide
CID 43909023
2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 55357693

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-N-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-N-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 7434422) is N-[(2-methoxyphenyl)methyl]-N-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-N-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-N-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccccc1CN(C)C(=O)CSc1n[nH]c(=O)n1CCc1ccccc1.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-N-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is MFLXARPLWPTAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-24(14-17-10-6-7-11-18(17)28-2)19(26)15-29-21-23-22-20(27)25(21)13-12-16-8-4-3-5-9-16/h3-11H,12-15H2,1-2H3,(H,22,27).
What are the key properties of N-[(2-methoxyphenyl)methyl]-N-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(2-methoxyphenyl)methyl]-N-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 412.52 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-N-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 7434422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).