N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-(2,5-dimethoxyphenyl)acetamide

C21H24N4O3S — CID 42499126

IUPACN-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-(2,5-dimethoxyphenyl)acetamide
SMILESCOc1ccc(OC)c(CC(=O)NCc2nnc(SC)n2Cc2ccccc2)c1
InChIInChI=1S/C21H24N4O3S/c1-27-17-9-10-18(28-2)16(11-17)12-20(26)22-13-19-23-24-21(29-3)25(19)14-15-7-5-4-6-8-15/h4-11H,12-14H2,1-3H3,(H,22,26)
InChIKeyUPZDEIFDYVMYMF-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.92
Rot. Bonds9

About N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-(2,5-dimethoxyphenyl)acetamide

N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-(2,5-dimethoxyphenyl)acetamide (PubChem CID 42499126) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-(2,5-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-(2,5-dimethoxyphenyl)acetamide
PubChem CID42499126
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC NameN-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-(2,5-dimethoxyphenyl)acetamide
SMILESCOc1ccc(OC)c(CC(=O)NCc2nnc(SC)n2Cc2ccccc2)c1
InChIInChI=1S/C21H24N4O3S/c1-27-17-9-10-18(28-2)16(11-17)12-20(26)22-13-19-23-24-21(29-3)25(19)14-15-7-5-4-6-8-15/h4-11H,12-14H2,1-3H3,(H,22,26)
InChIKeyUPZDEIFDYVMYMF-UHFFFAOYSA-N
XLogP2.92
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-(2,5-dimethoxyphenyl)acetamide
CID 26403344
N-[(4-benzyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide
CID 7095937
N-[[4-benzyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827378
N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 26346800
2-(2,5-dimethoxyphenyl)-N-[(2-methylphenyl)methyl]acetamide
CID 78806562
2-(3-chlorophenyl)-N-[(2,5-dimethoxyphenyl)methyl]acetamide
CID 110779915
2-(2,5-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide
CID 78851833
2-(2,5-dimethoxyphenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 23474337
N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 126158961
N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-morpholin-4-ylbenzamide
CID 42432750
N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-3-(3,5-dimethylpyrazol-1-yl)benzamide
CID 42434811
N-[[4-benzyl-5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide
CID 99660781

Frequently Asked Questions

What is the IUPAC name of N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-(2,5-dimethoxyphenyl)acetamide?
The IUPAC name of N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-(2,5-dimethoxyphenyl)acetamide (CID 42499126) is N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-(2,5-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-(2,5-dimethoxyphenyl)acetamide?
The canonical SMILES for N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-(2,5-dimethoxyphenyl)acetamide is COc1ccc(OC)c(CC(=O)NCc2nnc(SC)n2Cc2ccccc2)c1.
What is the InChIKey of N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-(2,5-dimethoxyphenyl)acetamide?
The InChIKey is UPZDEIFDYVMYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-27-17-9-10-18(28-2)16(11-17)12-20(26)22-13-19-23-24-21(29-3)25(19)14-15-7-5-4-6-8-15/h4-11H,12-14H2,1-3H3,(H,22,26).
What are the key properties of N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-(2,5-dimethoxyphenyl)acetamide?
N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-(2,5-dimethoxyphenyl)acetamide has a molecular weight of 412.52 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-(2,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 42499126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).