2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-methylphenyl)propanamide

C26H23N5O2S — CID 16515930

IUPAC2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)C(C)Sc2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)cc1
InChIInChI=1S/C26H23N5O2S/c1-17-12-14-20(15-13-17)27-23(32)18(2)34-26-29-28-25-30(16-19-8-4-3-5-9-19)24(33)21-10-6-7-11-22(21)31(25)26/h3-15,18H,16H2,1-2H3,(H,27,32)
InChIKeyALXRNDYHTDBBAC-UHFFFAOYSA-N
MW469.57 g/mol
LogP4.52
Rot. Bonds6

About 2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-methylphenyl)propanamide

2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-methylphenyl)propanamide (PubChem CID 16515930) has the molecular formula C26H23N5O2S and a molecular weight of 469.57 g/mol. Its IUPAC name is 2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-methylphenyl)propanamide
PubChem CID16515930
Molecular FormulaC26H23N5O2S
Molecular Weight469.57 g/mol
Exact Mass469.16
IUPAC Name2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)C(C)Sc2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)cc1
InChIInChI=1S/C26H23N5O2S/c1-17-12-14-20(15-13-17)27-23(32)18(2)34-26-29-28-25-30(16-19-8-4-3-5-9-19)24(33)21-10-6-7-11-22(21)31(25)26/h3-15,18H,16H2,1-2H3,(H,27,32)
InChIKeyALXRNDYHTDBBAC-UHFFFAOYSA-N
XLogP4.52
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-carbamoyl-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
CID 4637205
4-benzyl-1-(1-oxo-1-phenylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4825097
N-ethyl-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylpropanamide
CID 4790111
4-benzyl-1-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17416827
1-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4041603
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 1151556
N-(4-bromophenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 4814122
4-benzyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42982467
2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-ethylphenyl)propanamide
CID 16512881
2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-ethylphenyl)propanamide
CID 16506887
N-methyl-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 3638985
N-(4-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 4205219

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-methylphenyl)propanamide?
The IUPAC name of 2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-methylphenyl)propanamide (CID 16515930) is 2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-methylphenyl)propanamide.
What is the SMILES notation for 2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-methylphenyl)propanamide?
The canonical SMILES for 2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-methylphenyl)propanamide is Cc1ccc(NC(=O)C(C)Sc2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)cc1.
What is the InChIKey of 2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-methylphenyl)propanamide?
The InChIKey is ALXRNDYHTDBBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2S/c1-17-12-14-20(15-13-17)27-23(32)18(2)34-26-29-28-25-30(16-19-8-4-3-5-9-19)24(33)21-10-6-7-11-22(21)31(25)26/h3-15,18H,16H2,1-2H3,(H,27,32).
What are the key properties of 2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-methylphenyl)propanamide?
2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-methylphenyl)propanamide has a molecular weight of 469.57 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 16515930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).