N-butan-2-yl-1-[(2-fluorophenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C22H22FN5O2S — CID 50774458

IUPACN-butan-2-yl-1-[(2-fluorophenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCCC(C)NC(=O)c1ccc2c(=O)n(C)c3nnc(SCc4ccccc4F)n3c2c1
InChIInChI=1S/C22H22FN5O2S/c1-4-13(2)24-19(29)14-9-10-16-18(11-14)28-21(27(3)20(16)30)25-26-22(28)31-12-15-7-5-6-8-17(15)23/h5-11,13H,4,12H2,1-3H3,(H,24,29)
InChIKeyWIJCRHDQGKCSJH-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.54
Rot. Bonds6

About N-butan-2-yl-1-[(2-fluorophenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

N-butan-2-yl-1-[(2-fluorophenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 50774458) has the molecular formula C22H22FN5O2S and a molecular weight of 439.52 g/mol. Its IUPAC name is N-butan-2-yl-1-[(2-fluorophenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-1-[(2-fluorophenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
PubChem CID50774458
Molecular FormulaC22H22FN5O2S
Molecular Weight439.52 g/mol
Exact Mass439.15
IUPAC NameN-butan-2-yl-1-[(2-fluorophenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCCC(C)NC(=O)c1ccc2c(=O)n(C)c3nnc(SCc4ccccc4F)n3c2c1
InChIInChI=1S/C22H22FN5O2S/c1-4-13(2)24-19(29)14-9-10-16-18(11-14)28-21(27(3)20(16)30)25-26-22(28)31-12-15-7-5-6-8-17(15)23/h5-11,13H,4,12H2,1-3H3,(H,24,29)
InChIKeyWIJCRHDQGKCSJH-UHFFFAOYSA-N
XLogP3.54
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-N-[(2S)-butan-2-yl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 92867734
N-[(2R)-butan-2-yl]-1-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 92867702
4-benzyl-N-butan-2-yl-2-[(2-fluorophenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775272
N-butan-2-yl-1-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774583
N-butan-2-yl-2-[(4-fluorophenyl)methyl]-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775229
N-butan-2-yl-2-[2-(4-chlorophenyl)-2-oxoethyl]-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775373
N-butan-2-yl-2-[(2-chlorophenyl)methyl]-4-(3-methylbutyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774846
N-butan-2-yl-4-methyl-2-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775204
1-[(2-chlorophenyl)methylsulfanyl]-N,4-bis(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 46318757
N-[(2S)-butan-2-yl]-2-[(2-chloro-6-fluorophenyl)methyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 92766486
1-benzylsulfanyl-4-(3-methylbutyl)-N-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 122245018
1-[(3-chlorophenyl)methylsulfanyl]-N-cyclopentyl-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774524

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-1-[(2-fluorophenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The IUPAC name of N-butan-2-yl-1-[(2-fluorophenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 50774458) is N-butan-2-yl-1-[(2-fluorophenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.
What is the SMILES notation for N-butan-2-yl-1-[(2-fluorophenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The canonical SMILES for N-butan-2-yl-1-[(2-fluorophenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is CCC(C)NC(=O)c1ccc2c(=O)n(C)c3nnc(SCc4ccccc4F)n3c2c1.
What is the InChIKey of N-butan-2-yl-1-[(2-fluorophenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The InChIKey is WIJCRHDQGKCSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2S/c1-4-13(2)24-19(29)14-9-10-16-18(11-14)28-21(27(3)20(16)30)25-26-22(28)31-12-15-7-5-6-8-17(15)23/h5-11,13H,4,12H2,1-3H3,(H,24,29).
What are the key properties of N-butan-2-yl-1-[(2-fluorophenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
N-butan-2-yl-1-[(2-fluorophenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-1-[(2-fluorophenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 50774458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).