2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide

C21H22N4O3S — CID 4798630

IUPAC2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)cc(OC)c1
InChIInChI=1S/C21H22N4O3S/c1-27-17-10-15(11-18(12-17)28-2)22-19(26)13-29-21-23-20(14-8-9-14)25(24-21)16-6-4-3-5-7-16/h3-7,10-12,14H,8-9,13H2,1-2H3,(H,22,26)
InChIKeyUABFNTKKXYOLKC-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.89
Rot. Bonds8

About 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide

2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide (PubChem CID 4798630) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
PubChem CID4798630
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)cc(OC)c1
InChIInChI=1S/C21H22N4O3S/c1-27-17-10-15(11-18(12-17)28-2)22-19(26)13-29-21-23-20(14-8-9-14)25(24-21)16-6-4-3-5-7-16/h3-7,10-12,14H,8-9,13H2,1-2H3,(H,22,26)
InChIKeyUABFNTKKXYOLKC-UHFFFAOYSA-N
XLogP3.89
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 4813161
N-(5-chloro-2-methylphenyl)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7996181
methyl (2R)-2-[[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate
CID 8806076
ethyl N-[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate
CID 7420493
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylacetamide
CID 8806077
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 41497597
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 8806083
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4798287
N-(butylcarbamoyl)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8635578
ethyl N-[2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate
CID 8014391
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 7420600
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7420611

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide (CID 4798630) is 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide is COc1cc(NC(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)cc(OC)c1.
What is the InChIKey of 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide?
The InChIKey is UABFNTKKXYOLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-27-17-10-15(11-18(12-17)28-2)22-19(26)13-29-21-23-20(14-8-9-14)25(24-21)16-6-4-3-5-7-16/h3-7,10-12,14H,8-9,13H2,1-2H3,(H,22,26).
What are the key properties of 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide?
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide has a molecular weight of 410.50 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 4798630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).