benzyl 2-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetate

C20H20N4O3S — CID 27711358

IUPACbenzyl 2-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetate
SMILESCc1ccc(-c2n[nH]c(=S)n2CC(=O)NCC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H20N4O3S/c1-14-7-9-16(10-8-14)19-22-23-20(28)24(19)12-17(25)21-11-18(26)27-13-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,21,25)(H,23,28)
InChIKeyXUKSCTJLJROZCM-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.78
Rot. Bonds7

About benzyl 2-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetate

benzyl 2-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetate (PubChem CID 27711358) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is benzyl 2-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetate
PubChem CID27711358
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Namebenzyl 2-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetate
SMILESCc1ccc(-c2n[nH]c(=S)n2CC(=O)NCC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H20N4O3S/c1-14-7-9-16(10-8-14)19-22-23-20(28)24(19)12-17(25)21-11-18(26)27-13-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,21,25)(H,23,28)
InChIKeyXUKSCTJLJROZCM-UHFFFAOYSA-N
XLogP2.78
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-phenylmethoxyacetamide
CID 51315810
2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-phenylmethoxyacetamide
CID 51315811
N-[[2-(methoxymethyl)phenyl]methyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 32604407
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-(2-phenylpropyl)acetamide
CID 43017117
3-[[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]methyl]benzamide
CID 32637031
N-(2-methylphenyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 27167200
methyl 3-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]-3-phenylpropanoate
CID 24554424
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-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 18149561
N-[(4-acetamidophenyl)methyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 18154182
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenylpyrimidin-5-yl)acetamide
CID 134056285

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetate?
The IUPAC name of benzyl 2-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetate (CID 27711358) is benzyl 2-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetate?
The canonical SMILES for benzyl 2-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetate is Cc1ccc(-c2n[nH]c(=S)n2CC(=O)NCC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetate?
The InChIKey is XUKSCTJLJROZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-14-7-9-16(10-8-14)19-22-23-20(28)24(19)12-17(25)21-11-18(26)27-13-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,21,25)(H,23,28).
What are the key properties of benzyl 2-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetate?
benzyl 2-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetate has a molecular weight of 396.47 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetate is sourced from PubChem (CID 27711358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).