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

C20H21N5O2S — CID 18154182

IUPACN-[(4-acetamidophenyl)methyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
SMILESCC(=O)Nc1ccc(CNC(=O)Cn2c(-c3ccc(C)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C20H21N5O2S/c1-13-3-7-16(8-4-13)19-23-24-20(28)25(19)12-18(27)21-11-15-5-9-17(10-6-15)22-14(2)26/h3-10H,11-12H2,1-2H3,(H,21,27)(H,22,26)(H,24,28)
InChIKeyYRAZLGRDSPWKPA-UHFFFAOYSA-N
MW395.49 g/mol
LogP3.19
Rot. Bonds6

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

N-[(4-acetamidophenyl)methyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (PubChem CID 18154182) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is N-[(4-acetamidophenyl)methyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(4-acetamidophenyl)methyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
PubChem CID18154182
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC NameN-[(4-acetamidophenyl)methyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
SMILESCC(=O)Nc1ccc(CNC(=O)Cn2c(-c3ccc(C)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C20H21N5O2S/c1-13-3-7-16(8-4-13)19-23-24-20(28)25(19)12-18(27)21-11-15-5-9-17(10-6-15)22-14(2)26/h3-10H,11-12H2,1-2H3,(H,21,27)(H,22,26)(H,24,28)
InChIKeyYRAZLGRDSPWKPA-UHFFFAOYSA-N
XLogP3.19
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(4-acetamidophenyl)methyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The IUPAC name of N-[(4-acetamidophenyl)methyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (CID 18154182) is N-[(4-acetamidophenyl)methyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.
What is the SMILES notation for N-[(4-acetamidophenyl)methyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The canonical SMILES for N-[(4-acetamidophenyl)methyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is CC(=O)Nc1ccc(CNC(=O)Cn2c(-c3ccc(C)cc3)n[nH]c2=S)cc1.
What is the InChIKey of N-[(4-acetamidophenyl)methyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The InChIKey is YRAZLGRDSPWKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-13-3-7-16(8-4-13)19-23-24-20(28)25(19)12-18(27)21-11-15-5-9-17(10-6-15)22-14(2)26/h3-10H,11-12H2,1-2H3,(H,21,27)(H,22,26)(H,24,28).
What are the key properties of N-[(4-acetamidophenyl)methyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
N-[(4-acetamidophenyl)methyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide has a molecular weight of 395.49 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-acetamidophenyl)methyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 18154182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).