2-[[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide

C21H23N5O3S — CID 4880903

IUPAC2-[[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)CSc2n[nH]c(=O)n2Cc2ccccc2)cc1
InChIInChI=1S/C21H23N5O3S/c1-15-8-10-17(11-9-15)22-18(27)13-25(2)19(28)14-30-21-24-23-20(29)26(21)12-16-6-4-3-5-7-16/h3-11H,12-14H2,1-2H3,(H,22,27)(H,23,29)
InChIKeyITHKVMKPDAIXGD-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.12
Rot. Bonds8

About 2-[[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide

2-[[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide (PubChem CID 4880903) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-[[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
PubChem CID4880903
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name2-[[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)CSc2n[nH]c(=O)n2Cc2ccccc2)cc1
InChIInChI=1S/C21H23N5O3S/c1-15-8-10-17(11-9-15)22-18(27)13-25(2)19(28)14-30-21-24-23-20(29)26(21)12-16-6-4-3-5-7-16/h3-11H,12-14H2,1-2H3,(H,22,27)(H,23,29)
InChIKeyITHKVMKPDAIXGD-UHFFFAOYSA-N
XLogP2.12
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide (CID 4880903) is 2-[[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN(C)C(=O)CSc2n[nH]c(=O)n2Cc2ccccc2)cc1.
What is the InChIKey of 2-[[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide?
The InChIKey is ITHKVMKPDAIXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-15-8-10-17(11-9-15)22-18(27)13-25(2)19(28)14-30-21-24-23-20(29)26(21)12-16-6-4-3-5-7-16/h3-11H,12-14H2,1-2H3,(H,22,27)(H,23,29).
What are the key properties of 2-[[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide?
2-[[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide has a molecular weight of 425.51 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 4880903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).