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

C20H21ClN4O2S — CID 75458105

IUPACN-[2-(2-chlorophenyl)-2-hydroxypropyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CC(=O)NCC(C)(O)c2ccccc2Cl)cc1
InChIInChI=1S/C20H21ClN4O2S/c1-13-7-9-14(10-8-13)18-23-24-19(28)25(18)11-17(26)22-12-20(2,27)15-5-3-4-6-16(15)21/h3-10,27H,11-12H2,1-2H3,(H,22,26)(H,24,28)
InChIKeyWHMLXPBNSXFILC-UHFFFAOYSA-N
MW416.93 g/mol
LogP3.59
Rot. Bonds6

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

N-[2-(2-chlorophenyl)-2-hydroxypropyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (PubChem CID 75458105) has the molecular formula C20H21ClN4O2S and a molecular weight of 416.93 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)-2-hydroxypropyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)-2-hydroxypropyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
PubChem CID75458105
Molecular FormulaC20H21ClN4O2S
Molecular Weight416.93 g/mol
Exact Mass416.11
IUPAC NameN-[2-(2-chlorophenyl)-2-hydroxypropyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CC(=O)NCC(C)(O)c2ccccc2Cl)cc1
InChIInChI=1S/C20H21ClN4O2S/c1-13-7-9-14(10-8-13)18-23-24-19(28)25(18)11-17(26)22-12-20(2,27)15-5-3-4-6-16(15)21/h3-10,27H,11-12H2,1-2H3,(H,22,26)(H,24,28)
InChIKeyWHMLXPBNSXFILC-UHFFFAOYSA-N
XLogP3.59
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 53.59
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

N-[(2R)-1-(2-chlorophenyl)propan-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 51949765
N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 46522464
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenylpropyl)acetamide
CID 43017117
benzyl 2-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetate
CID 27711358
N-[2-(4-chlorophenyl)-2-methylpropyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 55953926
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-(2,6-dimethylphenyl)-2-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetamide
CID 27760636
N-(1H-indol-2-ylmethyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 51128992
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
CID 27800009
N-[2-(4-methylphenyl)sulfanylethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 17471130
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 31642761

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)-2-hydroxypropyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The IUPAC name of N-[2-(2-chlorophenyl)-2-hydroxypropyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (CID 75458105) is N-[2-(2-chlorophenyl)-2-hydroxypropyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.
What is the SMILES notation for N-[2-(2-chlorophenyl)-2-hydroxypropyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The canonical SMILES for N-[2-(2-chlorophenyl)-2-hydroxypropyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is Cc1ccc(-c2n[nH]c(=S)n2CC(=O)NCC(C)(O)c2ccccc2Cl)cc1.
What is the InChIKey of N-[2-(2-chlorophenyl)-2-hydroxypropyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The InChIKey is WHMLXPBNSXFILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2S/c1-13-7-9-14(10-8-13)18-23-24-19(28)25(18)11-17(26)22-12-20(2,27)15-5-3-4-6-16(15)21/h3-10,27H,11-12H2,1-2H3,(H,22,26)(H,24,28).
What are the key properties of N-[2-(2-chlorophenyl)-2-hydroxypropyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
N-[2-(2-chlorophenyl)-2-hydroxypropyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide has a molecular weight of 416.93 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)-2-hydroxypropyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 75458105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).