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

C22H23N7OS — CID 2106259

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide
SMILESCc1cc(C)c(-c2cc(NC(=O)CSc3n[nH]c(N)n3)n(-c3ccccc3)n2)cc1C
InChIInChI=1S/C22H23N7OS/c1-13-9-15(3)17(10-14(13)2)18-11-19(29(28-18)16-7-5-4-6-8-16)24-20(30)12-31-22-25-21(23)26-27-22/h4-11H,12H2,1-3H3,(H,24,30)(H3,23,25,26,27)
InChIKeyCVWGMPPNYMGTFQ-UHFFFAOYSA-N
MW433.54 g/mol
LogP3.90
Rot. Bonds6

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

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide (PubChem CID 2106259) 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-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide
PubChem CID2106259
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-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide
SMILESCc1cc(C)c(-c2cc(NC(=O)CSc3n[nH]c(N)n3)n(-c3ccccc3)n2)cc1C
InChIInChI=1S/C22H23N7OS/c1-13-9-15(3)17(10-14(13)2)18-11-19(29(28-18)16-7-5-4-6-8-16)24-20(30)12-31-22-25-21(23)26-27-22/h4-11H,12H2,1-3H3,(H,24,30)(H3,23,25,26,27)
InChIKeyCVWGMPPNYMGTFQ-UHFFFAOYSA-N
XLogP3.90
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 53.90
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-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide (CID 2106259) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-phenyl-3-(2,4,5-trimethylphenyl)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-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide is Cc1cc(C)c(-c2cc(NC(=O)CSc3n[nH]c(N)n3)n(-c3ccccc3)n2)cc1C.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide?
The InChIKey is CVWGMPPNYMGTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7OS/c1-13-9-15(3)17(10-14(13)2)18-11-19(29(28-18)16-7-5-4-6-8-16)24-20(30)12-31-22-25-21(23)26-27-22/h4-11H,12H2,1-3H3,(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-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide has a molecular weight of 433.54 g/mol, XLogP of 3.90, 6 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-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide is sourced from PubChem (CID 2106259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).