2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide

C20H19ClN4O2S — CID 112782718

IUPAC2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)NC3CC3)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H19ClN4O2S/c1-27-17-10-2-13(3-11-17)19-23-24-20(28-12-18(26)22-15-6-7-15)25(19)16-8-4-14(21)5-9-16/h2-5,8-11,15H,6-7,12H2,1H3,(H,22,26)
InChIKeyQWMGQWAELACAJJ-UHFFFAOYSA-N
MW414.92 g/mol
LogP3.97
Rot. Bonds7

About 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide

2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide (PubChem CID 112782718) has the molecular formula C20H19ClN4O2S and a molecular weight of 414.92 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide
PubChem CID112782718
Molecular FormulaC20H19ClN4O2S
Molecular Weight414.92 g/mol
Exact Mass414.09
IUPAC Name2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)NC3CC3)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H19ClN4O2S/c1-27-17-10-2-13(3-11-17)19-23-24-20(28-12-18(26)22-15-6-7-15)25(19)16-8-4-14(21)5-9-16/h2-5,8-11,15H,6-7,12H2,1H3,(H,22,26)
InChIKeyQWMGQWAELACAJJ-UHFFFAOYSA-N
XLogP3.97
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclooctyl-2-[[4-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2463826
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 986886
2-[[4-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 2401925
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41001479
2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 2518742
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 112782694
2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 980512
2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide
CID 7256924
N-cyclopropyl-2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42742481
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 1298709
2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 112781936
1-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2047966

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide (CID 112782718) is 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide is COc1ccc(-c2nnc(SCC(=O)NC3CC3)n2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide?
The InChIKey is QWMGQWAELACAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2S/c1-27-17-10-2-13(3-11-17)19-23-24-20(28-12-18(26)22-15-6-7-15)25(19)16-8-4-14(21)5-9-16/h2-5,8-11,15H,6-7,12H2,1H3,(H,22,26).
What are the key properties of 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide?
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide has a molecular weight of 414.92 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide is sourced from PubChem (CID 112782718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).