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

C22H21N7O3S — CID 55426615

IUPAC2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide
SMILESCOc1cc2c(cc1NC(=O)CSc1nnc(-n3nc(C)cc3C)n1N)oc1ccccc12
InChIInChI=1S/C22H21N7O3S/c1-12-8-13(2)29(27-12)21-25-26-22(28(21)23)33-11-20(30)24-16-10-18-15(9-19(16)31-3)14-6-4-5-7-17(14)32-18/h4-10H,11,23H2,1-3H3,(H,24,30)
InChIKeyZLKDAYVTJQUZRS-UHFFFAOYSA-N
MW463.52 g/mol
LogP3.43
Rot. Bonds6

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

2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide (PubChem CID 55426615) has the molecular formula C22H21N7O3S and a molecular weight of 463.52 g/mol. Its IUPAC name is 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide
PubChem CID55426615
Molecular FormulaC22H21N7O3S
Molecular Weight463.52 g/mol
Exact Mass463.14
IUPAC Name2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide
SMILESCOc1cc2c(cc1NC(=O)CSc1nnc(-n3nc(C)cc3C)n1N)oc1ccccc12
InChIInChI=1S/C22H21N7O3S/c1-12-8-13(2)29(27-12)21-25-26-22(28(21)23)33-11-20(30)24-16-10-18-15(9-19(16)31-3)14-6-4-5-7-17(14)32-18/h4-10H,11,23H2,1-3H3,(H,24,30)
InChIKeyZLKDAYVTJQUZRS-UHFFFAOYSA-N
XLogP3.43
TPSA126.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 2963452
2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 2502994
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 2613804
N-(2-methoxydibenzofuran-3-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2617697
N-(2-methoxydibenzofuran-3-yl)-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 33164528
N-(2-methoxydibenzofuran-3-yl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16514154
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 35960537
N-(2-methoxydibenzofuran-3-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4817085
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 8628405
2-[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl]sulfanylacetic acid
CID 2401504
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyldiazenylphenyl)acetamide
CID 55426494
N-(2-methoxydibenzofuran-3-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4805129

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide?
The IUPAC name of 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide (CID 55426615) is 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide is COc1cc2c(cc1NC(=O)CSc1nnc(-n3nc(C)cc3C)n1N)oc1ccccc12.
What is the InChIKey of 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide?
The InChIKey is ZLKDAYVTJQUZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O3S/c1-12-8-13(2)29(27-12)21-25-26-22(28(21)23)33-11-20(30)24-16-10-18-15(9-19(16)31-3)14-6-4-5-7-17(14)32-18/h4-10H,11,23H2,1-3H3,(H,24,30).
What are the key properties of 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide?
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide has a molecular weight of 463.52 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide is sourced from PubChem (CID 55426615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).