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

C19H19ClN4OS — CID 24546924

IUPAC2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
SMILESCc1ccccc1CN(C)C(=O)Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C19H19ClN4OS/c1-13-5-3-4-6-15(13)11-23(2)17(25)12-24-18(21-22-19(24)26)14-7-9-16(20)10-8-14/h3-10H,11-12H2,1-2H3,(H,22,26)
InChIKeyGYYRQBCXSKEPAJ-UHFFFAOYSA-N
MW386.91 g/mol
LogP4.23
Rot. Bonds5

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

2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide (PubChem CID 24546924) has the molecular formula C19H19ClN4OS and a molecular weight of 386.91 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
PubChem CID24546924
Molecular FormulaC19H19ClN4OS
Molecular Weight386.91 g/mol
Exact Mass386.10
IUPAC Name2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
SMILESCc1ccccc1CN(C)C(=O)Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C19H19ClN4OS/c1-13-5-3-4-6-15(13)11-23(2)17(25)12-24-18(21-22-19(24)26)14-7-9-16(20)10-8-14/h3-10H,11-12H2,1-2H3,(H,22,26)
InChIKeyGYYRQBCXSKEPAJ-UHFFFAOYSA-N
XLogP4.23
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.91
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide (CID 24546924) is 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide is Cc1ccccc1CN(C)C(=O)Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S.
What is the InChIKey of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide?
The InChIKey is GYYRQBCXSKEPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4OS/c1-13-5-3-4-6-15(13)11-23(2)17(25)12-24-18(21-22-19(24)26)14-7-9-16(20)10-8-14/h3-10H,11-12H2,1-2H3,(H,22,26).
What are the key properties of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide?
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide has a molecular weight of 386.91 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide is sourced from PubChem (CID 24546924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).