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

C21H23ClN4O2S — CID 55953926

IUPACN-[2-(4-chlorophenyl)-2-methylpropyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
SMILESCOc1ccc(-c2n[nH]c(=S)n2CC(=O)NCC(C)(C)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H23ClN4O2S/c1-21(2,15-6-8-16(22)9-7-15)13-23-18(27)12-26-19(24-25-20(26)29)14-4-10-17(28-3)11-5-14/h4-11H,12-13H2,1-3H3,(H,23,27)(H,25,29)
InChIKeyKFBYTOHXSLEFFP-UHFFFAOYSA-N
MW430.96 g/mol
LogP4.36
Rot. Bonds7

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

N-[2-(4-chlorophenyl)-2-methylpropyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (PubChem CID 55953926) has the molecular formula C21H23ClN4O2S and a molecular weight of 430.96 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-2-methylpropyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-2-methylpropyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
PubChem CID55953926
Molecular FormulaC21H23ClN4O2S
Molecular Weight430.96 g/mol
Exact Mass430.12
IUPAC NameN-[2-(4-chlorophenyl)-2-methylpropyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
SMILESCOc1ccc(-c2n[nH]c(=S)n2CC(=O)NCC(C)(C)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H23ClN4O2S/c1-21(2,15-6-8-16(22)9-7-15)13-23-18(27)12-26-19(24-25-20(26)29)14-4-10-17(28-3)11-5-14/h4-11H,12-13H2,1-3H3,(H,23,27)(H,25,29)
InChIKeyKFBYTOHXSLEFFP-UHFFFAOYSA-N
XLogP4.36
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethoxyacetamide
CID 46540579
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenoxyethyl)acetamide
CID 27758281
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-fluorophenoxy)butyl]acetamide
CID 42572463
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]acetamide
CID 24646441
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N'-[2-(3,4-dimethylphenoxy)acetyl]acetohydrazide
CID 55436154
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]acetamide
CID 46592766
N-[4-[[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]phenyl]-2-methylpropanamide
CID 42122752
N-[2-(2-chlorophenyl)-2-hydroxypropyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 75458105
N-(2-ethylphenyl)-2-[[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetamide
CID 24543900
2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(4-nitrophenyl)methyl]acetamide
CID 55946296
N-benzhydryl-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 18104753
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 27515071

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-2-methylpropyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The IUPAC name of N-[2-(4-chlorophenyl)-2-methylpropyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (CID 55953926) is N-[2-(4-chlorophenyl)-2-methylpropyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)-2-methylpropyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)-2-methylpropyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is COc1ccc(-c2n[nH]c(=S)n2CC(=O)NCC(C)(C)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)-2-methylpropyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The InChIKey is KFBYTOHXSLEFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2S/c1-21(2,15-6-8-16(22)9-7-15)13-23-18(27)12-26-19(24-25-20(26)29)14-4-10-17(28-3)11-5-14/h4-11H,12-13H2,1-3H3,(H,23,27)(H,25,29).
What are the key properties of N-[2-(4-chlorophenyl)-2-methylpropyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
N-[2-(4-chlorophenyl)-2-methylpropyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide has a molecular weight of 430.96 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-2-methylpropyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 55953926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).