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

C28H27N5O2S — CID 4790111

IUPACN-ethyl-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylpropanamide
SMILESCCN(C(=O)C(C)Sc1nnc2n(Cc3ccc(C)cc3)c(=O)c3ccccc3n12)c1ccccc1
InChIInChI=1S/C28H27N5O2S/c1-4-31(22-10-6-5-7-11-22)25(34)20(3)36-28-30-29-27-32(18-21-16-14-19(2)15-17-21)26(35)23-12-8-9-13-24(23)33(27)28/h5-17,20H,4,18H2,1-3H3
InChIKeyVAENNINUMVVMMT-UHFFFAOYSA-N
MW497.62 g/mol
LogP4.93
Rot. Bonds7

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

N-ethyl-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylpropanamide (PubChem CID 4790111) has the molecular formula C28H27N5O2S and a molecular weight of 497.62 g/mol. Its IUPAC name is N-ethyl-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylpropanamide.

Molecular Properties

Compound NameN-ethyl-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylpropanamide
PubChem CID4790111
Molecular FormulaC28H27N5O2S
Molecular Weight497.62 g/mol
Exact Mass497.19
IUPAC NameN-ethyl-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylpropanamide
SMILESCCN(C(=O)C(C)Sc1nnc2n(Cc3ccc(C)cc3)c(=O)c3ccccc3n12)c1ccccc1
InChIInChI=1S/C28H27N5O2S/c1-4-31(22-10-6-5-7-11-22)25(34)20(3)36-28-30-29-27-32(18-21-16-14-19(2)15-17-21)26(35)23-12-8-9-13-24(23)33(27)28/h5-17,20H,4,18H2,1-3H3
InChIKeyVAENNINUMVVMMT-UHFFFAOYSA-N
XLogP4.93
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
N-carbamoyl-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
CID 4637205
2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 16515930
4-benzyl-1-(1-oxo-1-phenylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4825097
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide
CID 134037752
4-benzyl-1-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17416827
2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 2409348
(2S)-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-ethyl-N-phenylpropanamide
CID 2550961
4-benzyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42982467
N-methyl-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 3638985
(2S)-N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-phenylpropanamide
CID 2482921
N-butyl-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 2628963

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylpropanamide?
The IUPAC name of N-ethyl-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylpropanamide (CID 4790111) is N-ethyl-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylpropanamide.
What is the SMILES notation for N-ethyl-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylpropanamide?
The canonical SMILES for N-ethyl-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylpropanamide is CCN(C(=O)C(C)Sc1nnc2n(Cc3ccc(C)cc3)c(=O)c3ccccc3n12)c1ccccc1.
What is the InChIKey of N-ethyl-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylpropanamide?
The InChIKey is VAENNINUMVVMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2S/c1-4-31(22-10-6-5-7-11-22)25(34)20(3)36-28-30-29-27-32(18-21-16-14-19(2)15-17-21)26(35)23-12-8-9-13-24(23)33(27)28/h5-17,20H,4,18H2,1-3H3.
What are the key properties of N-ethyl-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylpropanamide?
N-ethyl-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylpropanamide has a molecular weight of 497.62 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylpropanamide is sourced from PubChem (CID 4790111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).