N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

C25H25N7O2S — CID 29442351

IUPACN-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
SMILESCCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cc(C)nn3-c3ccc(C)cc3)nnc12
InChIInChI=1S/C25H25N7O2S/c1-4-13-30-23(34)19-7-5-6-8-20(19)31-24(30)27-28-25(31)35-15-22(33)26-21-14-17(3)29-32(21)18-11-9-16(2)10-12-18/h5-12,14H,4,13,15H2,1-3H3,(H,26,33)
InChIKeyGKFMXAMJTXFJKB-UHFFFAOYSA-N
MW487.59 g/mol
LogP3.99
Rot. Bonds7

About N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (PubChem CID 29442351) has the molecular formula C25H25N7O2S and a molecular weight of 487.59 g/mol. Its IUPAC name is N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
PubChem CID29442351
Molecular FormulaC25H25N7O2S
Molecular Weight487.59 g/mol
Exact Mass487.18
IUPAC NameN-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
SMILESCCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cc(C)nn3-c3ccc(C)cc3)nnc12
InChIInChI=1S/C25H25N7O2S/c1-4-13-30-23(34)19-7-5-6-8-20(19)31-24(30)27-28-25(31)35-15-22(33)26-21-14-17(3)29-32(21)18-11-9-16(2)10-12-18/h5-12,14H,4,13,15H2,1-3H3,(H,26,33)
InChIKeyGKFMXAMJTXFJKB-UHFFFAOYSA-N
XLogP3.99
TPSA99.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2,6-difluorophenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2493442
N-(5-fluoro-2-methylphenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2492984
N-(2,4-difluorophenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2493425
1-(2-oxopropylsulfanyl)-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2493344
2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 16517507
2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 16511861
N-cyclopropyl-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2493452
N-[(3,4-dimethylphenyl)carbamoyl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 27266200
N-(3,4-dimethylphenyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 41432658
N-methyl-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 3638985
2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2493031
N-(5-chloro-2-methoxyphenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2493521

Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
The IUPAC name of N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (CID 29442351) is N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
The canonical SMILES for N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is CCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cc(C)nn3-c3ccc(C)cc3)nnc12.
What is the InChIKey of N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
The InChIKey is GKFMXAMJTXFJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O2S/c1-4-13-30-23(34)19-7-5-6-8-20(19)31-24(30)27-28-25(31)35-15-22(33)26-21-14-17(3)29-32(21)18-11-9-16(2)10-12-18/h5-12,14H,4,13,15H2,1-3H3,(H,26,33).
What are the key properties of N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide has a molecular weight of 487.59 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 29442351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).