N-(4-propan-2-ylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C17H18N4OS2 — CID 4681827

IUPACN-(4-propan-2-ylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)c1ccc(NC(=O)CSc2n[nH]c(-c3cccs3)n2)cc1
InChIInChI=1S/C17H18N4OS2/c1-11(2)12-5-7-13(8-6-12)18-15(22)10-24-17-19-16(20-21-17)14-4-3-9-23-14/h3-9,11H,10H2,1-2H3,(H,18,22)(H,19,20,21)
InChIKeyAGZUKQVTZSLDGK-UHFFFAOYSA-N
MW358.49 g/mol
LogP4.39
Rot. Bonds6

About N-(4-propan-2-ylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(4-propan-2-ylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 4681827) has the molecular formula C17H18N4OS2 and a molecular weight of 358.49 g/mol. Its IUPAC name is N-(4-propan-2-ylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-propan-2-ylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID4681827
Molecular FormulaC17H18N4OS2
Molecular Weight358.49 g/mol
Exact Mass358.09
IUPAC NameN-(4-propan-2-ylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)c1ccc(NC(=O)CSc2n[nH]c(-c3cccs3)n2)cc1
InChIInChI=1S/C17H18N4OS2/c1-11(2)12-5-7-13(8-6-12)18-15(22)10-24-17-19-16(20-21-17)14-4-3-9-23-14/h3-9,11H,10H2,1-2H3,(H,18,22)(H,19,20,21)
InChIKeyAGZUKQVTZSLDGK-UHFFFAOYSA-N
XLogP4.39
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-propan-2-ylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-propan-2-ylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 4681827) is N-(4-propan-2-ylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-propan-2-ylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-propan-2-ylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(C)c1ccc(NC(=O)CSc2n[nH]c(-c3cccs3)n2)cc1.
What is the InChIKey of N-(4-propan-2-ylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is AGZUKQVTZSLDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS2/c1-11(2)12-5-7-13(8-6-12)18-15(22)10-24-17-19-16(20-21-17)14-4-3-9-23-14/h3-9,11H,10H2,1-2H3,(H,18,22)(H,19,20,21).
What are the key properties of N-(4-propan-2-ylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-propan-2-ylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 358.49 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-propan-2-ylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 4681827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).