2-[methyl-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide

C21H23N5O2S — CID 55535169

IUPAC2-[methyl-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)CSc2nncn2-c2ccc(C)cc2)cc1
InChIInChI=1S/C21H23N5O2S/c1-15-4-8-17(9-5-15)23-19(27)12-25(3)20(28)13-29-21-24-22-14-26(21)18-10-6-16(2)7-11-18/h4-11,14H,12-13H2,1-3H3,(H,23,27)
InChIKeyHEPRABSNPOZBIP-UHFFFAOYSA-N
MW409.52 g/mol
LogP3.07
Rot. Bonds7

About 2-[methyl-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide

2-[methyl-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide (PubChem CID 55535169) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 2-[methyl-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[methyl-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide
PubChem CID55535169
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name2-[methyl-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)CSc2nncn2-c2ccc(C)cc2)cc1
InChIInChI=1S/C21H23N5O2S/c1-15-4-8-17(9-5-15)23-19(27)12-25(3)20(28)13-29-21-24-22-14-26(21)18-10-6-16(2)7-11-18/h4-11,14H,12-13H2,1-3H3,(H,23,27)
InChIKeyHEPRABSNPOZBIP-UHFFFAOYSA-N
XLogP3.07
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorophenyl)-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31780140
2-[methyl-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N-(4-methylphenyl)acetamide
CID 2615623
N-[4-(methylcarbamoylamino)phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55547174
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 40649289
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenoxy)phenyl]acetamide
CID 55327177
2-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 7846383
N-[(4-tert-butylphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46418624
2-[[2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 8723217
2-[[2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(3-methoxyphenyl)acetamide
CID 18202466
2-methyl-N-[3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide
CID 39131822
2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 112781972
2-[methyl-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide
CID 2588989

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[methyl-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide (CID 55535169) is 2-[methyl-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[methyl-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[methyl-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN(C)C(=O)CSc2nncn2-c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[methyl-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide?
The InChIKey is HEPRABSNPOZBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-15-4-8-17(9-5-15)23-19(27)12-25(3)20(28)13-29-21-24-22-14-26(21)18-10-6-16(2)7-11-18/h4-11,14H,12-13H2,1-3H3,(H,23,27).
What are the key properties of 2-[methyl-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide?
2-[methyl-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide has a molecular weight of 409.52 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 55535169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).