2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-phenyl-3-(4-propylphenyl)pyrazol-5-yl]acetamide

C22H23N7OS — CID 2083940

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-phenyl-3-(4-propylphenyl)pyrazol-5-yl]acetamide
SMILESCCCc1ccc(-c2cc(NC(=O)CSc3n[nH]c(N)n3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C22H23N7OS/c1-2-6-15-9-11-16(12-10-15)18-13-19(29(28-18)17-7-4-3-5-8-17)24-20(30)14-31-22-25-21(23)26-27-22/h3-5,7-13H,2,6,14H2,1H3,(H,24,30)(H3,23,25,26,27)
InChIKeyHOJULXCZAFDWQF-UHFFFAOYSA-N
MW433.54 g/mol
LogP3.92
Rot. Bonds8

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-phenyl-3-(4-propylphenyl)pyrazol-5-yl]acetamide

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-phenyl-3-(4-propylphenyl)pyrazol-5-yl]acetamide (PubChem CID 2083940) has the molecular formula C22H23N7OS and a molecular weight of 433.54 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-phenyl-3-(4-propylphenyl)pyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-phenyl-3-(4-propylphenyl)pyrazol-5-yl]acetamide
PubChem CID2083940
Molecular FormulaC22H23N7OS
Molecular Weight433.54 g/mol
Exact Mass433.17
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-phenyl-3-(4-propylphenyl)pyrazol-5-yl]acetamide
SMILESCCCc1ccc(-c2cc(NC(=O)CSc3n[nH]c(N)n3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C22H23N7OS/c1-2-6-15-9-11-16(12-10-15)18-13-19(29(28-18)17-7-4-3-5-8-17)24-20(30)14-31-22-25-21(23)26-27-22/h3-5,7-13H,2,6,14H2,1H3,(H,24,30)(H3,23,25,26,27)
InChIKeyHOJULXCZAFDWQF-UHFFFAOYSA-N
XLogP3.92
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-phenyl-3-(4-propylphenyl)pyrazol-5-yl]acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-phenyl-3-(4-propylphenyl)pyrazol-5-yl]acetamide (CID 2083940) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-phenyl-3-(4-propylphenyl)pyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-phenyl-3-(4-propylphenyl)pyrazol-5-yl]acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-phenyl-3-(4-propylphenyl)pyrazol-5-yl]acetamide is CCCc1ccc(-c2cc(NC(=O)CSc3n[nH]c(N)n3)n(-c3ccccc3)n2)cc1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-phenyl-3-(4-propylphenyl)pyrazol-5-yl]acetamide?
The InChIKey is HOJULXCZAFDWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7OS/c1-2-6-15-9-11-16(12-10-15)18-13-19(29(28-18)17-7-4-3-5-8-17)24-20(30)14-31-22-25-21(23)26-27-22/h3-5,7-13H,2,6,14H2,1H3,(H,24,30)(H3,23,25,26,27).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-phenyl-3-(4-propylphenyl)pyrazol-5-yl]acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-phenyl-3-(4-propylphenyl)pyrazol-5-yl]acetamide has a molecular weight of 433.54 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-phenyl-3-(4-propylphenyl)pyrazol-5-yl]acetamide is sourced from PubChem (CID 2083940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).