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

C19H24ClFN4OS — CID 75547331

IUPAC1-[(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
SMILESCCCN1C(=O)C2CC(F)CCC2N2C(SCc3cccc(Cl)c3)=NNC12
InChIInChI=1S/C19H24ClFN4OS/c1-2-8-24-17(26)15-10-14(21)6-7-16(15)25-18(24)22-23-19(25)27-11-12-4-3-5-13(20)9-12/h3-5,9,14-16,18,22H,2,6-8,10-11H2,1H3
InChIKeyBHDVSVRDTLXCCL-UHFFFAOYSA-N
MW410.95 g/mol
LogP3.79
Rot. Bonds4

About 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

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 (PubChem CID 75547331) has the molecular formula C19H24ClFN4OS and a molecular weight of 410.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID75547331
Molecular FormulaC19H24ClFN4OS
Molecular Weight410.95 g/mol
Exact Mass410.13
IUPAC Name1-[(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
SMILESCCCN1C(=O)C2CC(F)CCC2N2C(SCc3cccc(Cl)c3)=NNC12
InChIInChI=1S/C19H24ClFN4OS/c1-2-8-24-17(26)15-10-14(21)6-7-16(15)25-18(24)22-23-19(25)27-11-12-4-3-5-13(20)9-12/h3-5,9,14-16,18,22H,2,6-8,10-11H2,1H3
InChIKeyBHDVSVRDTLXCCL-UHFFFAOYSA-N
XLogP3.79
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
N-cyclopentyl-1-[(3-methoxyphenyl)methylsulfanyl]-5-oxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 75188027
1-[(4-chlorophenyl)methylsulfanyl]-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 75188018
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
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
2-[(3-chlorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 74926262
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
12-[(3-bromophenyl)methylsulfanyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-7-one
CID 75546846
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
1-chloro-3-[(4-fluorophenyl)sulfanylmethyl]benzene
CID 91655656
8-[(3-chlorophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
CID 71450579
1-[2-[(3-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]propan-1-one
CID 4624439

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN1C(=O)C2CC(F)CCC2N2C(SCc3cccc(Cl)c3)=NNC12.
What is the InChIKey of 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?
The InChIKey is BHDVSVRDTLXCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClFN4OS/c1-2-8-24-17(26)15-10-14(21)6-7-16(15)25-18(24)22-23-19(25)27-11-12-4-3-5-13(20)9-12/h3-5,9,14-16,18,22H,2,6-8,10-11H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 410.95 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 75547331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).