2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide

C26H33N5O2S — CID 112763567

IUPAC2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
SMILESCCn1c(SCC(=O)NCC(c2ccccc2OC)N2CCCC2)nnc1-c1ccccc1C
InChIInChI=1S/C26H33N5O2S/c1-4-31-25(20-12-6-5-11-19(20)2)28-29-26(31)34-18-24(32)27-17-22(30-15-9-10-16-30)21-13-7-8-14-23(21)33-3/h5-8,11-14,22H,4,9-10,15-18H2,1-3H3,(H,27,32)
InChIKeyWRRBDRFJPCIWNG-UHFFFAOYSA-N
MW479.65 g/mol
LogP4.33
Rot. Bonds10

About 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide

2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide (PubChem CID 112763567) has the molecular formula C26H33N5O2S and a molecular weight of 479.65 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
PubChem CID112763567
Molecular FormulaC26H33N5O2S
Molecular Weight479.65 g/mol
Exact Mass479.24
IUPAC Name2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
SMILESCCn1c(SCC(=O)NCC(c2ccccc2OC)N2CCCC2)nnc1-c1ccccc1C
InChIInChI=1S/C26H33N5O2S/c1-4-31-25(20-12-6-5-11-19(20)2)28-29-26(31)34-18-24(32)27-17-22(30-15-9-10-16-30)21-13-7-8-14-23(21)33-3/h5-8,11-14,22H,4,9-10,15-18H2,1-3H3,(H,27,32)
InChIKeyWRRBDRFJPCIWNG-UHFFFAOYSA-N
XLogP4.33
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]acetamide
CID 60551977
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2937227
2-(2-methoxyphenoxy)-N-[2-(2-methylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 112506458
N-[(2-chlorophenyl)methyl]-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2519954
N-(3,3-dimethylbutyl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 87018753
N-cyclopropyl-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2519964
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 78774478
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
CID 2520010
N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(methylamino)acetamide
CID 120703941
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1301033
2-[[5-(2-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2048319
methyl 4-[[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4267907

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide?
The IUPAC name of 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide (CID 112763567) is 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide?
The canonical SMILES for 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide is CCn1c(SCC(=O)NCC(c2ccccc2OC)N2CCCC2)nnc1-c1ccccc1C.
What is the InChIKey of 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide?
The InChIKey is WRRBDRFJPCIWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2S/c1-4-31-25(20-12-6-5-11-19(20)2)28-29-26(31)34-18-24(32)27-17-22(30-15-9-10-16-30)21-13-7-8-14-23(21)33-3/h5-8,11-14,22H,4,9-10,15-18H2,1-3H3,(H,27,32).
What are the key properties of 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide?
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide has a molecular weight of 479.65 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide is sourced from PubChem (CID 112763567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).