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

C23H28N6OS — CID 55533993

IUPAC2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide
SMILESCCn1c(SCC(=O)NCc2ccnc(N3CCCC3)c2)nnc1-c1cccc(C)c1
InChIInChI=1S/C23H28N6OS/c1-3-29-22(19-8-6-7-17(2)13-19)26-27-23(29)31-16-21(30)25-15-18-9-10-24-20(14-18)28-11-4-5-12-28/h6-10,13-14H,3-5,11-12,15-16H2,1-2H3,(H,25,30)
InChIKeyHCWRRMVLRZMCCS-UHFFFAOYSA-N
MW436.59 g/mol
LogP3.68
Rot. Bonds8

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

2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide (PubChem CID 55533993) has the molecular formula C23H28N6OS and a molecular weight of 436.59 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide
PubChem CID55533993
Molecular FormulaC23H28N6OS
Molecular Weight436.59 g/mol
Exact Mass436.20
IUPAC Name2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide
SMILESCCn1c(SCC(=O)NCc2ccnc(N3CCCC3)c2)nnc1-c1cccc(C)c1
InChIInChI=1S/C23H28N6OS/c1-3-29-22(19-8-6-7-17(2)13-19)26-27-23(29)31-16-21(30)25-15-18-9-10-24-20(14-18)28-11-4-5-12-28/h6-10,13-14H,3-5,11-12,15-16H2,1-2H3,(H,25,30)
InChIKeyHCWRRMVLRZMCCS-UHFFFAOYSA-N
XLogP3.68
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide with MolForge

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Related Compounds

2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-3-ylmethyl)acetamide
CID 55688357
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 9489055
N-benzyl-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1307316
N-benzyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071688
2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide
CID 92645392
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide
CID 55705543
N-benzyl-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500683
N-[(4-chlorophenyl)methyl]-2-[[4-ethyl-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53128070
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide
CID 37312156
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55690820
3-amino-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]propanamide
CID 119841583
2-[3-[2-(ethylamino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide
CID 39967507

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide?
The IUPAC name of 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide (CID 55533993) is 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide?
The canonical SMILES for 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide is CCn1c(SCC(=O)NCc2ccnc(N3CCCC3)c2)nnc1-c1cccc(C)c1.
What is the InChIKey of 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide?
The InChIKey is HCWRRMVLRZMCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6OS/c1-3-29-22(19-8-6-7-17(2)13-19)26-27-23(29)31-16-21(30)25-15-18-9-10-24-20(14-18)28-11-4-5-12-28/h6-10,13-14H,3-5,11-12,15-16H2,1-2H3,(H,25,30).
What are the key properties of 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide?
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide has a molecular weight of 436.59 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide is sourced from PubChem (CID 55533993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).