2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide

C22H20N4OS2 — CID 40968487

IUPAC2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
SMILESCc1ccccc1-n1cnnc1SCC(=O)N[C@H](c1ccccc1)c1cccs1
InChIInChI=1S/C22H20N4OS2/c1-16-8-5-6-11-18(16)26-15-23-25-22(26)29-14-20(27)24-21(19-12-7-13-28-19)17-9-3-2-4-10-17/h2-13,15,21H,14H2,1H3,(H,24,27)/t21-/m1/s1
InChIKeyUVUMSTRRXBMRSD-OAQYLSRUSA-N
MW420.56 g/mol
LogP4.64
Rot. Bonds7

About 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide

2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide (PubChem CID 40968487) has the molecular formula C22H20N4OS2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
PubChem CID40968487
Molecular FormulaC22H20N4OS2
Molecular Weight420.56 g/mol
Exact Mass420.11
IUPAC Name2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
SMILESCc1ccccc1-n1cnnc1SCC(=O)N[C@H](c1ccccc1)c1cccs1
InChIInChI=1S/C22H20N4OS2/c1-16-8-5-6-11-18(16)26-15-23-25-22(26)29-14-20(27)24-21(19-12-7-13-28-19)17-9-3-2-4-10-17/h2-13,15,21H,14H2,1H3,(H,24,27)/t21-/m1/s1
InChIKeyUVUMSTRRXBMRSD-OAQYLSRUSA-N
XLogP4.64
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide with MolForge

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Related Compounds

N-[(2S)-3-methylbutan-2-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7257622
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 17455496
N-(3,3-diphenylpropyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41424625
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 8787045
N-[(R)-phenyl(thiophen-2-yl)methyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8880189
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8569723
2-(1-methyltetrazol-5-yl)sulfanyl-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 9231124
2-(1-methyltetrazol-5-yl)sulfanyl-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 9231123
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 40986235
N-ethyl-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 17460054
2-(1-methylbenzimidazol-2-yl)sulfanyl-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 40673833
N-[phenyl(1,3-thiazol-2-yl)methyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 56523166

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide?
The IUPAC name of 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide (CID 40968487) is 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide is Cc1ccccc1-n1cnnc1SCC(=O)N[C@H](c1ccccc1)c1cccs1.
What is the InChIKey of 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide?
The InChIKey is UVUMSTRRXBMRSD-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H20N4OS2/c1-16-8-5-6-11-18(16)26-15-23-25-22(26)29-14-20(27)24-21(19-12-7-13-28-19)17-9-3-2-4-10-17/h2-13,15,21H,14H2,1H3,(H,24,27)/t21-/m1/s1.
What are the key properties of 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide?
2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide has a molecular weight of 420.56 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 40968487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).