4-[2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide

C22H24N6O3S — CID 55443620

IUPAC4-[2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide
SMILESCOc1ccccc1-n1cnnc1SCC(=O)N1CCN(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C22H24N6O3S/c1-31-19-10-6-5-9-18(19)28-16-23-25-22(28)32-15-20(29)26-11-13-27(14-12-26)21(30)24-17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3,(H,24,30)
InChIKeyFFPVHYRXEDAVQU-UHFFFAOYSA-N
MW452.54 g/mol
LogP2.74
Rot. Bonds6

About 4-[2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide

4-[2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide (PubChem CID 55443620) has the molecular formula C22H24N6O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is 4-[2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide
PubChem CID55443620
Molecular FormulaC22H24N6O3S
Molecular Weight452.54 g/mol
Exact Mass452.16
IUPAC Name4-[2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide
SMILESCOc1ccccc1-n1cnnc1SCC(=O)N1CCN(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C22H24N6O3S/c1-31-19-10-6-5-9-18(19)28-16-23-25-22(28)32-15-20(29)26-11-13-27(14-12-26)21(30)24-17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3,(H,24,30)
InChIKeyFFPVHYRXEDAVQU-UHFFFAOYSA-N
XLogP2.74
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide with MolForge

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Related Compounds

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 46417335
1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42903660
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 30697196
2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 40623216
2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 84603821
2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 7871672
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55839993
2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
CID 35989721
N-(5-chloro-2-pyridinyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2126022
N-benzyl-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 42303137
1-[(2R)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 25354554
[2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] 2-(2-methoxyphenoxy)acetate
CID 27237321

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide (CID 55443620) is 4-[2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide is COc1ccccc1-n1cnnc1SCC(=O)N1CCN(C(=O)Nc2ccccc2)CC1.
What is the InChIKey of 4-[2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide?
The InChIKey is FFPVHYRXEDAVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3S/c1-31-19-10-6-5-9-18(19)28-16-23-25-22(28)32-15-20(29)26-11-13-27(14-12-26)21(30)24-17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3,(H,24,30).
What are the key properties of 4-[2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide?
4-[2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide has a molecular weight of 452.54 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 55443620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).