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

C24H22FN7OS — CID 4189771

IUPAC2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCc1n[nH]c(C)c1CCc1nc2c3ccccc3nc(SCC(=O)Nc3ccc(F)cc3)n2n1
InChIInChI=1S/C24H22FN7OS/c1-14-18(15(2)30-29-14)11-12-21-28-23-19-5-3-4-6-20(19)27-24(32(23)31-21)34-13-22(33)26-17-9-7-16(25)8-10-17/h3-10H,11-13H2,1-2H3,(H,26,33)(H,29,30)
InChIKeyLHBFSEORXYSRFF-UHFFFAOYSA-N
MW475.55 g/mol
LogP4.27
Rot. Bonds7

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

2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (PubChem CID 4189771) has the molecular formula C24H22FN7OS and a molecular weight of 475.55 g/mol. Its IUPAC name is 2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
PubChem CID4189771
Molecular FormulaC24H22FN7OS
Molecular Weight475.55 g/mol
Exact Mass475.16
IUPAC Name2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCc1n[nH]c(C)c1CCc1nc2c3ccccc3nc(SCC(=O)Nc3ccc(F)cc3)n2n1
InChIInChI=1S/C24H22FN7OS/c1-14-18(15(2)30-29-14)11-12-21-28-23-19-5-3-4-6-20(19)27-24(32(23)31-21)34-13-22(33)26-17-9-7-16(25)8-10-17/h3-10H,11-13H2,1-2H3,(H,26,33)(H,29,30)
InChIKeyLHBFSEORXYSRFF-UHFFFAOYSA-N
XLogP4.27
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (CID 4189771) is 2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is Cc1n[nH]c(C)c1CCc1nc2c3ccccc3nc(SCC(=O)Nc3ccc(F)cc3)n2n1.
What is the InChIKey of 2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The InChIKey is LHBFSEORXYSRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7OS/c1-14-18(15(2)30-29-14)11-12-21-28-23-19-5-3-4-6-20(19)27-24(32(23)31-21)34-13-22(33)26-17-9-7-16(25)8-10-17/h3-10H,11-13H2,1-2H3,(H,26,33)(H,29,30).
What are the key properties of 2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 475.55 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 4189771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).