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

C23H25N7OS — CID 4908359

IUPAC2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
SMILESCc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4ccccc4C(C)C)n3N)[nH]n2)cc1
InChIInChI=1S/C23H25N7OS/c1-14(2)17-6-4-5-7-18(17)25-21(31)13-32-23-29-28-22(30(23)24)20-12-19(26-27-20)16-10-8-15(3)9-11-16/h4-12,14H,13,24H2,1-3H3,(H,25,31)(H,26,27)
InChIKeyDWDZGMZXPZFRPS-UHFFFAOYSA-N
MW447.57 g/mol
LogP4.21
Rot. Bonds7

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

2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide (PubChem CID 4908359) has the molecular formula C23H25N7OS and a molecular weight of 447.57 g/mol. Its IUPAC name is 2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
PubChem CID4908359
Molecular FormulaC23H25N7OS
Molecular Weight447.57 g/mol
Exact Mass447.18
IUPAC Name2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
SMILESCc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4ccccc4C(C)C)n3N)[nH]n2)cc1
InChIInChI=1S/C23H25N7OS/c1-14(2)17-6-4-5-7-18(17)25-21(31)13-32-23-29-28-22(30(23)24)20-12-19(26-27-20)16-10-8-15(3)9-11-16/h4-12,14H,13,24H2,1-3H3,(H,25,31)(H,26,27)
InChIKeyDWDZGMZXPZFRPS-UHFFFAOYSA-N
XLogP4.21
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-amino-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 4899806
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 2045875
2-[[4-amino-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 4909548
2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 4906358
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 7459633
ethyl 4-[[2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4974090
2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 4907047
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 2045262
2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 4901861
N-(4-acetamidophenyl)-2-[[4-amino-5-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4905203
2-[[4-amino-5-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 4974469
2-[[4-amino-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide
CID 4909725

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide (CID 4908359) is 2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide is Cc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4ccccc4C(C)C)n3N)[nH]n2)cc1.
What is the InChIKey of 2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide?
The InChIKey is DWDZGMZXPZFRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7OS/c1-14(2)17-6-4-5-7-18(17)25-21(31)13-32-23-29-28-22(30(23)24)20-12-19(26-27-20)16-10-8-15(3)9-11-16/h4-12,14H,13,24H2,1-3H3,(H,25,31)(H,26,27).
What are the key properties of 2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide?
2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide has a molecular weight of 447.57 g/mol, XLogP of 4.21, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 4908359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).