2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide

C20H23N5O3S3 — CID 647587

IUPAC2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCn1c(SCC(=O)NCc2cccs2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H23N5O3S3/c1-24-19(15-6-8-17(9-7-15)31(27,28)25-10-2-3-11-25)22-23-20(24)30-14-18(26)21-13-16-5-4-12-29-16/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,21,26)
InChIKeyQELTZFHOJUGTRT-UHFFFAOYSA-N
MW477.64 g/mol
LogP2.74
Rot. Bonds8

About 2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide

2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 647587) has the molecular formula C20H23N5O3S3 and a molecular weight of 477.64 g/mol. Its IUPAC name is 2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID647587
Molecular FormulaC20H23N5O3S3
Molecular Weight477.64 g/mol
Exact Mass477.10
IUPAC Name2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCn1c(SCC(=O)NCc2cccs2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H23N5O3S3/c1-24-19(15-6-8-17(9-7-15)31(27,28)25-10-2-3-11-25)22-23-20(24)30-14-18(26)21-13-16-5-4-12-29-16/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,21,26)
InChIKeyQELTZFHOJUGTRT-UHFFFAOYSA-N
XLogP2.74
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.64
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide (CID 647587) is 2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide is Cn1c(SCC(=O)NCc2cccs2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is QELTZFHOJUGTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S3/c1-24-19(15-6-8-17(9-7-15)31(27,28)25-10-2-3-11-25)22-23-20(24)30-14-18(26)21-13-16-5-4-12-29-16/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,21,26).
What are the key properties of 2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 477.64 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 647587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).