2-[[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(2-chlorophenyl)acetamide

C18H21ClN8O2S — CID 55426434

IUPAC2-[[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(2-chlorophenyl)acetamide
SMILESCc1cc(C)n(-c2nnc(SCC(=O)N(C)CC(=O)Nc3ccccc3Cl)n2N)n1
InChIInChI=1S/C18H21ClN8O2S/c1-11-8-12(2)27(24-11)17-22-23-18(26(17)20)30-10-16(29)25(3)9-15(28)21-14-7-5-4-6-13(14)19/h4-8H,9-10,20H2,1-3H3,(H,21,28)
InChIKeyWRQQMIHVFRVOGQ-UHFFFAOYSA-N
MW448.94 g/mol
LogP1.64
Rot. Bonds7

About 2-[[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(2-chlorophenyl)acetamide

2-[[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(2-chlorophenyl)acetamide (PubChem CID 55426434) has the molecular formula C18H21ClN8O2S and a molecular weight of 448.94 g/mol. Its IUPAC name is 2-[[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(2-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(2-chlorophenyl)acetamide
PubChem CID55426434
Molecular FormulaC18H21ClN8O2S
Molecular Weight448.94 g/mol
Exact Mass448.12
IUPAC Name2-[[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(2-chlorophenyl)acetamide
SMILESCc1cc(C)n(-c2nnc(SCC(=O)N(C)CC(=O)Nc3ccccc3Cl)n2N)n1
InChIInChI=1S/C18H21ClN8O2S/c1-11-8-12(2)27(24-11)17-22-23-18(26(17)20)30-10-16(29)25(3)9-15(28)21-14-7-5-4-6-13(14)19/h4-8H,9-10,20H2,1-3H3,(H,21,28)
InChIKeyWRQQMIHVFRVOGQ-UHFFFAOYSA-N
XLogP1.64
TPSA123.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.94
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)propanamide
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CID 8628405
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CID 9409895
2-[[2-(4-acetamidophenyl)sulfanylacetyl]-methylamino]-N-(2-chlorophenyl)acetamide
CID 2482106
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-chlorophenyl)ethyl]acetamide
CID 8628892
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 8628817
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-iodophenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(2-chlorophenyl)acetamide?
The IUPAC name of 2-[[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(2-chlorophenyl)acetamide (CID 55426434) is 2-[[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(2-chlorophenyl)acetamide.
What is the SMILES notation for 2-[[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(2-chlorophenyl)acetamide?
The canonical SMILES for 2-[[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(2-chlorophenyl)acetamide is Cc1cc(C)n(-c2nnc(SCC(=O)N(C)CC(=O)Nc3ccccc3Cl)n2N)n1.
What is the InChIKey of 2-[[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(2-chlorophenyl)acetamide?
The InChIKey is WRQQMIHVFRVOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN8O2S/c1-11-8-12(2)27(24-11)17-22-23-18(26(17)20)30-10-16(29)25(3)9-15(28)21-14-7-5-4-6-13(14)19/h4-8H,9-10,20H2,1-3H3,(H,21,28).
What are the key properties of 2-[[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(2-chlorophenyl)acetamide?
2-[[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(2-chlorophenyl)acetamide has a molecular weight of 448.94 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 55426434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).