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

C23H23N5O2S — CID 42984170

IUPACN-cyclopropyl-2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
SMILESCc1ccc(-n2c(=O)c3ccccc3n3c(SC(C)C(=O)NC4CC4)nnc23)c(C)c1
InChIInChI=1S/C23H23N5O2S/c1-13-8-11-18(14(2)12-13)27-21(30)17-6-4-5-7-19(17)28-22(27)25-26-23(28)31-15(3)20(29)24-16-9-10-16/h4-8,11-12,15-16H,9-10H2,1-3H3,(H,24,29)
InChIKeyNAWIHXRMRIKIAR-UHFFFAOYSA-N
MW433.54 g/mol
LogP3.41
Rot. Bonds5

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

N-cyclopropyl-2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide (PubChem CID 42984170) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is N-cyclopropyl-2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
PubChem CID42984170
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC NameN-cyclopropyl-2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
SMILESCc1ccc(-n2c(=O)c3ccccc3n3c(SC(C)C(=O)NC4CC4)nnc23)c(C)c1
InChIInChI=1S/C23H23N5O2S/c1-13-8-11-18(14(2)12-13)27-21(30)17-6-4-5-7-19(17)28-22(27)25-26-23(28)31-15(3)20(29)24-16-9-10-16/h4-8,11-12,15-16H,9-10H2,1-3H3,(H,24,29)
InChIKeyNAWIHXRMRIKIAR-UHFFFAOYSA-N
XLogP3.41
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 55504613
2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-ethylphenyl)propanamide
CID 16506887
(2S)-2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
CID 7257096
2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 16512940
4-(2,5-dimethylphenyl)-1-(1-oxo-1-phenylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16577902
propan-2-yl 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetate
CID 18288123
2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-ethylphenyl)propanamide
CID 16512881
N-(cyclopentylcarbamoyl)-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 24519248
N-(ethylcarbamoyl)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
CID 42971161
(2R)-N-cyclopentyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
CID 7257559
(2S)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 41381612
4-(2,4-dimethylphenyl)-1-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42983251

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide?
The IUPAC name of N-cyclopropyl-2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide (CID 42984170) is N-cyclopropyl-2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide.
What is the SMILES notation for N-cyclopropyl-2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide?
The canonical SMILES for N-cyclopropyl-2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide is Cc1ccc(-n2c(=O)c3ccccc3n3c(SC(C)C(=O)NC4CC4)nnc23)c(C)c1.
What is the InChIKey of N-cyclopropyl-2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide?
The InChIKey is NAWIHXRMRIKIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S/c1-13-8-11-18(14(2)12-13)27-21(30)17-6-4-5-7-19(17)28-22(27)25-26-23(28)31-15(3)20(29)24-16-9-10-16/h4-8,11-12,15-16H,9-10H2,1-3H3,(H,24,29).
What are the key properties of N-cyclopropyl-2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide?
N-cyclopropyl-2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide has a molecular weight of 433.54 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide is sourced from PubChem (CID 42984170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).