2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide

C25H31N5O4S — CID 30697246

IUPAC2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2nnc(CN3CCCC3)n2Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C25H31N5O4S/c1-32-20-13-19(14-21(33-2)24(20)34-3)26-23(31)17-35-25-28-27-22(16-29-11-7-8-12-29)30(25)15-18-9-5-4-6-10-18/h4-6,9-10,13-14H,7-8,11-12,15-17H2,1-3H3,(H,26,31)
InChIKeyJIUHHQBLMVGNRK-UHFFFAOYSA-N
MW497.62 g/mol
LogP3.68
Rot. Bonds11

About 2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide

2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 30697246) has the molecular formula C25H31N5O4S and a molecular weight of 497.62 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID30697246
Molecular FormulaC25H31N5O4S
Molecular Weight497.62 g/mol
Exact Mass497.21
IUPAC Name2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2nnc(CN3CCCC3)n2Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C25H31N5O4S/c1-32-20-13-19(14-21(33-2)24(20)34-3)26-23(31)17-35-25-28-27-22(16-29-11-7-8-12-29)30(25)15-18-9-5-4-6-10-18/h4-6,9-10,13-14H,7-8,11-12,15-17H2,1-3H3,(H,26,31)
InChIKeyJIUHHQBLMVGNRK-UHFFFAOYSA-N
XLogP3.68
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 16515348
2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 30473320
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2573432
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 16515405
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-phenoxyphenyl)acetamide
CID 16515361
1-[3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 16515393
2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 30548546
2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 1170222
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-nitrophenyl)acetamide
CID 16515351
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 98484425
N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 55647454
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone
CID 16515383

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of 2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide (CID 30697246) is 2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for 2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide is COc1cc(NC(=O)CSc2nnc(CN3CCCC3)n2Cc2ccccc2)cc(OC)c1OC.
What is the InChIKey of 2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is JIUHHQBLMVGNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4S/c1-32-20-13-19(14-21(33-2)24(20)34-3)26-23(31)17-35-25-28-27-22(16-29-11-7-8-12-29)30(25)15-18-9-5-4-6-10-18/h4-6,9-10,13-14H,7-8,11-12,15-17H2,1-3H3,(H,26,31).
What are the key properties of 2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide?
2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 497.62 g/mol, XLogP of 3.68, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 30697246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).