N-(3-acetamidophenyl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H26N6O2S — CID 3245938

IUPACN-(3-acetamidophenyl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)Nc1cccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(C)cc2)c1
InChIInChI=1S/C25H26N6O2S/c1-17-9-11-21(12-10-17)31-23(15-22-8-5-13-30(22)3)28-29-25(31)34-16-24(33)27-20-7-4-6-19(14-20)26-18(2)32/h4-14H,15-16H2,1-3H3,(H,26,32)(H,27,33)
InChIKeyJRVMLGRTYKGXBF-UHFFFAOYSA-N
MW474.59 g/mol
LogP4.19
Rot. Bonds8

About N-(3-acetamidophenyl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-acetamidophenyl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3245938) has the molecular formula C25H26N6O2S and a molecular weight of 474.59 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3245938
Molecular FormulaC25H26N6O2S
Molecular Weight474.59 g/mol
Exact Mass474.18
IUPAC NameN-(3-acetamidophenyl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)Nc1cccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(C)cc2)c1
InChIInChI=1S/C25H26N6O2S/c1-17-9-11-21(12-10-17)31-23(15-22-8-5-13-30(22)3)28-29-25(31)34-16-24(33)27-20-7-4-6-19(14-20)26-18(2)32/h4-14H,15-16H2,1-3H3,(H,26,32)(H,27,33)
InChIKeyJRVMLGRTYKGXBF-UHFFFAOYSA-N
XLogP4.19
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-acetamidophenyl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3245938) is N-(3-acetamidophenyl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-acetamidophenyl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-acetamidophenyl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(=O)Nc1cccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(C)cc2)c1.
What is the InChIKey of N-(3-acetamidophenyl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JRVMLGRTYKGXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2S/c1-17-9-11-21(12-10-17)31-23(15-22-8-5-13-30(22)3)28-29-25(31)34-16-24(33)27-20-7-4-6-19(14-20)26-18(2)32/h4-14H,15-16H2,1-3H3,(H,26,32)(H,27,33).
What are the key properties of N-(3-acetamidophenyl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-acetamidophenyl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 474.59 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3245938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).