2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide

C22H25N5OS — CID 35359833

IUPAC2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide
SMILESCCc1ccccc1-n1cnnc1SCC(=O)Nc1ccccc1N1CCCC1
InChIInChI=1S/C22H25N5OS/c1-2-17-9-3-5-11-19(17)27-16-23-25-22(27)29-15-21(28)24-18-10-4-6-12-20(18)26-13-7-8-14-26/h3-6,9-12,16H,2,7-8,13-15H2,1H3,(H,24,28)
InChIKeyHXCXTYGEADGMKB-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.16
Rot. Bonds7

About 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide

2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide (PubChem CID 35359833) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide
PubChem CID35359833
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC Name2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide
SMILESCCc1ccccc1-n1cnnc1SCC(=O)Nc1ccccc1N1CCCC1
InChIInChI=1S/C22H25N5OS/c1-2-17-9-3-5-11-19(17)27-16-23-25-22(27)29-15-21(28)24-18-10-4-6-12-20(18)26-13-7-8-14-26/h3-6,9-12,16H,2,7-8,13-15H2,1H3,(H,24,28)
InChIKeyHXCXTYGEADGMKB-UHFFFAOYSA-N
XLogP4.16
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(methoxymethyl)phenyl]acetamide
CID 55714866
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 31778520
N-[4-(cyanomethyl)phenyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55545894
N-(1,1-diphenylpropan-2-yl)-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46435300
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(sulfamoylmethyl)phenyl]acetamide
CID 55546769
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 25354181
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide
CID 3551094
N-[3-[[2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]pyridine-4-carboxamide
CID 39678070
N-(2-piperidin-1-ylphenyl)propanamide
CID 960826
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-propylsulfonylpiperidin-4-yl)acetamide
CID 55706272
2-(4-fluorophenyl)sulfanyl-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 35357969
2-(2-chlorophenyl)sulfanyl-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 35358026

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide?
The IUPAC name of 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide (CID 35359833) is 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide is CCc1ccccc1-n1cnnc1SCC(=O)Nc1ccccc1N1CCCC1.
What is the InChIKey of 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide?
The InChIKey is HXCXTYGEADGMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-2-17-9-3-5-11-19(17)27-16-23-25-22(27)29-15-21(28)24-18-10-4-6-12-20(18)26-13-7-8-14-26/h3-6,9-12,16H,2,7-8,13-15H2,1H3,(H,24,28).
What are the key properties of 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide?
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide has a molecular weight of 407.54 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide is sourced from PubChem (CID 35359833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).