2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide

C22H23N9OS — CID 4144028

IUPAC2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide
SMILESCc1cc(C)n(CCc2nc3c4ccccc4nc(SCC(=O)Nc4cc(C)[nH]n4)n3n2)n1
InChIInChI=1S/C22H23N9OS/c1-13-11-19(27-26-13)24-20(32)12-33-22-23-17-7-5-4-6-16(17)21-25-18(29-31(21)22)8-9-30-15(3)10-14(2)28-30/h4-7,10-11H,8-9,12H2,1-3H3,(H2,24,26,27,32)
InChIKeyLBQUXTANCABUCV-UHFFFAOYSA-N
MW461.56 g/mol
LogP3.10
Rot. Bonds7

About 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide

2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide (PubChem CID 4144028) has the molecular formula C22H23N9OS and a molecular weight of 461.56 g/mol. Its IUPAC name is 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide
PubChem CID4144028
Molecular FormulaC22H23N9OS
Molecular Weight461.56 g/mol
Exact Mass461.17
IUPAC Name2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide
SMILESCc1cc(C)n(CCc2nc3c4ccccc4nc(SCC(=O)Nc4cc(C)[nH]n4)n3n2)n1
InChIInChI=1S/C22H23N9OS/c1-13-11-19(27-26-13)24-20(32)12-33-22-23-17-7-5-4-6-16(17)21-25-18(29-31(21)22)8-9-30-15(3)10-14(2)28-30/h4-7,10-11H,8-9,12H2,1-3H3,(H2,24,26,27,32)
InChIKeyLBQUXTANCABUCV-UHFFFAOYSA-N
XLogP3.10
TPSA118.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 126479086
2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline
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N-(4-bromo-2-fluorophenyl)-2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide
CID 4106445
2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-(2-phenylethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 20880366
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CID 46369725
2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 3511067
N-(2-methyl-6-propan-2-ylphenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide
CID 46683994
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CID 20855868

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide?
The IUPAC name of 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide (CID 4144028) is 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide.
What is the SMILES notation for 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide?
The canonical SMILES for 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide is Cc1cc(C)n(CCc2nc3c4ccccc4nc(SCC(=O)Nc4cc(C)[nH]n4)n3n2)n1.
What is the InChIKey of 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide?
The InChIKey is LBQUXTANCABUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N9OS/c1-13-11-19(27-26-13)24-20(32)12-33-22-23-17-7-5-4-6-16(17)21-25-18(29-31(21)22)8-9-30-15(3)10-14(2)28-30/h4-7,10-11H,8-9,12H2,1-3H3,(H2,24,26,27,32).
What are the key properties of 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide?
2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide has a molecular weight of 461.56 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide is sourced from PubChem (CID 4144028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).