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

C20H22N4OS — CID 17455317

IUPACN-[2-(2-methylphenyl)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CC(=O)NCCc2ccccc2C)c1
InChIInChI=1S/C20H22N4OS/c1-14-6-5-9-17(12-14)19-22-23-20(26)24(19)13-18(25)21-11-10-16-8-4-3-7-15(16)2/h3-9,12H,10-11,13H2,1-2H3,(H,21,25)(H,23,26)
InChIKeyZCRQLAOYDSQRAK-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.58
Rot. Bonds6

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

N-[2-(2-methylphenyl)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (PubChem CID 17455317) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is N-[2-(2-methylphenyl)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-(2-methylphenyl)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
PubChem CID17455317
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC NameN-[2-(2-methylphenyl)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CC(=O)NCCc2ccccc2C)c1
InChIInChI=1S/C20H22N4OS/c1-14-6-5-9-17(12-14)19-22-23-20(26)24(19)13-18(25)21-11-10-16-8-4-3-7-15(16)2/h3-9,12H,10-11,13H2,1-2H3,(H,21,25)(H,23,26)
InChIKeyZCRQLAOYDSQRAK-UHFFFAOYSA-N
XLogP3.58
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.58
H-Bond Donors ≤ 52
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 N-[2-(2-methylphenyl)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The IUPAC name of N-[2-(2-methylphenyl)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (CID 17455317) is N-[2-(2-methylphenyl)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.
What is the SMILES notation for N-[2-(2-methylphenyl)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The canonical SMILES for N-[2-(2-methylphenyl)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is Cc1cccc(-c2n[nH]c(=S)n2CC(=O)NCCc2ccccc2C)c1.
What is the InChIKey of N-[2-(2-methylphenyl)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The InChIKey is ZCRQLAOYDSQRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-14-6-5-9-17(12-14)19-22-23-20(26)24(19)13-18(25)21-11-10-16-8-4-3-7-15(16)2/h3-9,12H,10-11,13H2,1-2H3,(H,21,25)(H,23,26).
What are the key properties of N-[2-(2-methylphenyl)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
N-[2-(2-methylphenyl)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide has a molecular weight of 366.49 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylphenyl)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 17455317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).