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

C20H22N4OS2 — CID 17471130

IUPACN-[2-(4-methylphenyl)sulfanylethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
SMILESCc1ccc(SCCNC(=O)Cn2c(-c3ccc(C)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C20H22N4OS2/c1-14-3-7-16(8-4-14)19-22-23-20(26)24(19)13-18(25)21-11-12-27-17-9-5-15(2)6-10-17/h3-10H,11-13H2,1-2H3,(H,21,25)(H,23,26)
InChIKeyPDRHCFNQFAIQRN-UHFFFAOYSA-N
MW398.56 g/mol
LogP4.13
Rot. Bonds7

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

N-[2-(4-methylphenyl)sulfanylethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (PubChem CID 17471130) has the molecular formula C20H22N4OS2 and a molecular weight of 398.56 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)sulfanylethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)sulfanylethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
PubChem CID17471130
Molecular FormulaC20H22N4OS2
Molecular Weight398.56 g/mol
Exact Mass398.12
IUPAC NameN-[2-(4-methylphenyl)sulfanylethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
SMILESCc1ccc(SCCNC(=O)Cn2c(-c3ccc(C)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C20H22N4OS2/c1-14-3-7-16(8-4-14)19-22-23-20(26)24(19)13-18(25)21-11-12-27-17-9-5-15(2)6-10-17/h3-10H,11-13H2,1-2H3,(H,21,25)(H,23,26)
InChIKeyPDRHCFNQFAIQRN-UHFFFAOYSA-N
XLogP4.13
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenylpropyl)acetamide
CID 43017117
N-(2,6-dimethylphenyl)-2-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetamide
CID 27760636
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-methylpiperidin-1-yl)butyl]acetamide
CID 55724886
N-[(4-acetamidophenyl)methyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 18154182
N-butyl-2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]piperazin-1-yl]acetamide
CID 18227274
N-[2-(2,4-dimethylphenoxy)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 24549684
N-[[2-(methoxymethyl)phenyl]methyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 32604407
N-(2-methylphenyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 27167200
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 18113834
N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 39300765
N-(1H-indol-2-ylmethyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 51128992
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 30479133

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)sulfanylethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The IUPAC name of N-[2-(4-methylphenyl)sulfanylethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (CID 17471130) is N-[2-(4-methylphenyl)sulfanylethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.
What is the SMILES notation for N-[2-(4-methylphenyl)sulfanylethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The canonical SMILES for N-[2-(4-methylphenyl)sulfanylethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is Cc1ccc(SCCNC(=O)Cn2c(-c3ccc(C)cc3)n[nH]c2=S)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)sulfanylethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The InChIKey is PDRHCFNQFAIQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS2/c1-14-3-7-16(8-4-14)19-22-23-20(26)24(19)13-18(25)21-11-12-27-17-9-5-15(2)6-10-17/h3-10H,11-13H2,1-2H3,(H,21,25)(H,23,26).
What are the key properties of N-[2-(4-methylphenyl)sulfanylethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
N-[2-(4-methylphenyl)sulfanylethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide has a molecular weight of 398.56 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)sulfanylethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 17471130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).