N-(4-chlorophenyl)-2-[(7-fluoro-5-oxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

C20H25ClFN5O2S — CID 74610182

IUPACN-(4-chlorophenyl)-2-[(7-fluoro-5-oxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
SMILESCCCN1C(=O)C2CC(F)CCC2N2C(SCC(=O)Nc3ccc(Cl)cc3)=NNC12
InChIInChI=1S/C20H25ClFN5O2S/c1-2-9-26-18(29)15-10-13(22)5-8-16(15)27-19(26)24-25-20(27)30-11-17(28)23-14-6-3-12(21)4-7-14/h3-4,6-7,13,15-16,19,24H,2,5,8-11H2,1H3,(H,23,28)
InChIKeyLTXGSBAHRULZGZ-UHFFFAOYSA-N
MW453.97 g/mol
LogP3.23
Rot. Bonds5

About N-(4-chlorophenyl)-2-[(7-fluoro-5-oxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

N-(4-chlorophenyl)-2-[(7-fluoro-5-oxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (PubChem CID 74610182) has the molecular formula C20H25ClFN5O2S and a molecular weight of 453.97 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(7-fluoro-5-oxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[(7-fluoro-5-oxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
PubChem CID74610182
Molecular FormulaC20H25ClFN5O2S
Molecular Weight453.97 g/mol
Exact Mass453.14
IUPAC NameN-(4-chlorophenyl)-2-[(7-fluoro-5-oxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
SMILESCCCN1C(=O)C2CC(F)CCC2N2C(SCC(=O)Nc3ccc(Cl)cc3)=NNC12
InChIInChI=1S/C20H25ClFN5O2S/c1-2-9-26-18(29)15-10-13(22)5-8-16(15)27-19(26)24-25-20(27)30-11-17(28)23-14-6-3-12(21)4-7-14/h3-4,6-7,13,15-16,19,24H,2,5,8-11H2,1H3,(H,23,28)
InChIKeyLTXGSBAHRULZGZ-UHFFFAOYSA-N
XLogP3.23
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(4-chlorophenyl)-2-[(7-fluoro-5-oxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3-chlorophenyl)methylsulfanyl]-7-fluoro-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 75547331
N-(4-fluorophenyl)-2-[[5-oxo-4-(2-phenylethyl)-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 75546491
N-butan-2-yl-3-[1-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide
CID 75271716
7-chloro-1-[(3-methoxyphenyl)methylsulfanyl]-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 75547327
1-benzylsulfanyl-N-cyclopentyl-5-oxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 75188028
N-(4-chlorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 857472
1-[(2-chlorophenyl)methylsulfanyl]-7-methyl-4-(3-propan-2-yloxypropyl)-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 75547299
N-(4-chlorophenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 75552042
N-(4-chlorophenyl)-2-[(2-oxo-3-propyl-3H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]acetamide
CID 163337180
N-(4-chlorophenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1457190
2-[6-bromo-3-(4-chlorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(4-fluorophenyl)acetamide
CID 73374199
N-(4-fluorophenyl)-3-[4-(2-methylpropyl)-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 73219962

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[(7-fluoro-5-oxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[(7-fluoro-5-oxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (CID 74610182) is N-(4-chlorophenyl)-2-[(7-fluoro-5-oxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[(7-fluoro-5-oxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[(7-fluoro-5-oxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is CCCN1C(=O)C2CC(F)CCC2N2C(SCC(=O)Nc3ccc(Cl)cc3)=NNC12.
What is the InChIKey of N-(4-chlorophenyl)-2-[(7-fluoro-5-oxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
The InChIKey is LTXGSBAHRULZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN5O2S/c1-2-9-26-18(29)15-10-13(22)5-8-16(15)27-19(26)24-25-20(27)30-11-17(28)23-14-6-3-12(21)4-7-14/h3-4,6-7,13,15-16,19,24H,2,5,8-11H2,1H3,(H,23,28).
What are the key properties of N-(4-chlorophenyl)-2-[(7-fluoro-5-oxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
N-(4-chlorophenyl)-2-[(7-fluoro-5-oxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide has a molecular weight of 453.97 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[(7-fluoro-5-oxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 74610182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).