2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(4-propan-2-ylphenyl)methyl]acetamide

C22H26N4O2S — CID 46546350

IUPAC2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(4-propan-2-ylphenyl)methyl]acetamide
SMILESCOc1ccc(-n2cnnc2SCC(=O)N(C)Cc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C22H26N4O2S/c1-16(2)18-7-5-17(6-8-18)13-25(3)21(27)14-29-22-24-23-15-26(22)19-9-11-20(28-4)12-10-19/h5-12,15-16H,13-14H2,1-4H3
InChIKeyGNASBHQLGBWRHV-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.15
Rot. Bonds8

About 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(4-propan-2-ylphenyl)methyl]acetamide

2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(4-propan-2-ylphenyl)methyl]acetamide (PubChem CID 46546350) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(4-propan-2-ylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(4-propan-2-ylphenyl)methyl]acetamide
PubChem CID46546350
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(4-propan-2-ylphenyl)methyl]acetamide
SMILESCOc1ccc(-n2cnnc2SCC(=O)N(C)Cc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C22H26N4O2S/c1-16(2)18-7-5-17(6-8-18)13-25(3)21(27)14-29-22-24-23-15-26(22)19-9-11-20(28-4)12-10-19/h5-12,15-16H,13-14H2,1-4H3
InChIKeyGNASBHQLGBWRHV-UHFFFAOYSA-N
XLogP4.15
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-fluorophenyl)methyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 78766371
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 37492503
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(1-phenylethyl)acetamide
CID 51184209
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9345012
N-[(4-tert-butylphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46418624
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 24665707
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43072645
N-butyl-N-ethyl-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78812359
N-[(4-methoxyphenyl)methyl]-N-methyl-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 78760300
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 33164843
N-[(3-chlorophenyl)methyl]-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9345074
N-[(4-bromophenyl)methyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42124277

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(4-propan-2-ylphenyl)methyl]acetamide?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(4-propan-2-ylphenyl)methyl]acetamide (CID 46546350) is 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(4-propan-2-ylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(4-propan-2-ylphenyl)methyl]acetamide?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(4-propan-2-ylphenyl)methyl]acetamide is COc1ccc(-n2cnnc2SCC(=O)N(C)Cc2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(4-propan-2-ylphenyl)methyl]acetamide?
The InChIKey is GNASBHQLGBWRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-16(2)18-7-5-17(6-8-18)13-25(3)21(27)14-29-22-24-23-15-26(22)19-9-11-20(28-4)12-10-19/h5-12,15-16H,13-14H2,1-4H3.
What are the key properties of 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(4-propan-2-ylphenyl)methyl]acetamide?
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(4-propan-2-ylphenyl)methyl]acetamide has a molecular weight of 410.54 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(4-propan-2-ylphenyl)methyl]acetamide is sourced from PubChem (CID 46546350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).