N-(2-methylpropyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide

C19H23N5O2S — CID 46617787

IUPACN-(2-methylpropyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
SMILESC=CCn1c(=O)c2ccccc2n2c(SC(C)C(=O)NCC(C)C)nnc12
InChIInChI=1S/C19H23N5O2S/c1-5-10-23-17(26)14-8-6-7-9-15(14)24-18(23)21-22-19(24)27-13(4)16(25)20-11-12(2)3/h5-9,12-13H,1,10-11H2,2-4H3,(H,20,25)
InChIKeyGNMXXSNYWXHQHE-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.48
Rot. Bonds7

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

N-(2-methylpropyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide (PubChem CID 46617787) has the molecular formula C19H23N5O2S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-(2-methylpropyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
PubChem CID46617787
Molecular FormulaC19H23N5O2S
Molecular Weight385.49 g/mol
Exact Mass385.16
IUPAC NameN-(2-methylpropyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
SMILESC=CCn1c(=O)c2ccccc2n2c(SC(C)C(=O)NCC(C)C)nnc12
InChIInChI=1S/C19H23N5O2S/c1-5-10-23-17(26)14-8-6-7-9-15(14)24-18(23)21-22-19(24)27-13(4)16(25)20-11-12(2)3/h5-9,12-13H,1,10-11H2,2-4H3,(H,20,25)
InChIKeyGNMXXSNYWXHQHE-UHFFFAOYSA-N
XLogP2.48
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(2-methylpropyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 46623485
(2R)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 2482933
N-(4-bromophenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 4814122
(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
1-[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7225066
1-(1-phenylethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16508337
N-[(2R)-butan-2-yl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2705409
N-(1-cyclopropylethyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 51215040
2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 2700818
N-[2-[di(propan-2-yl)amino]ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 34818845
methyl 2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]acetate
CID 2412870
2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide
CID 55384531

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide?
The IUPAC name of N-(2-methylpropyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide (CID 46617787) is N-(2-methylpropyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(2-methylpropyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide?
The canonical SMILES for N-(2-methylpropyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide is C=CCn1c(=O)c2ccccc2n2c(SC(C)C(=O)NCC(C)C)nnc12.
What is the InChIKey of N-(2-methylpropyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide?
The InChIKey is GNMXXSNYWXHQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2S/c1-5-10-23-17(26)14-8-6-7-9-15(14)24-18(23)21-22-19(24)27-13(4)16(25)20-11-12(2)3/h5-9,12-13H,1,10-11H2,2-4H3,(H,20,25).
What are the key properties of N-(2-methylpropyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide?
N-(2-methylpropyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide has a molecular weight of 385.49 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide is sourced from PubChem (CID 46617787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).