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

C20H27ClN4O2S — CID 75547327

IUPAC7-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
SMILESCCCN1C(=O)C2CC(Cl)CCC2N2C(SCc3cccc(OC)c3)=NNC12
InChIInChI=1S/C20H27ClN4O2S/c1-3-9-24-18(26)16-11-14(21)7-8-17(16)25-19(24)22-23-20(25)28-12-13-5-4-6-15(10-13)27-2/h4-6,10,14,16-17,19,22H,3,7-9,11-12H2,1-2H3
InChIKeyJWPLZINVGXPUBF-UHFFFAOYSA-N
MW422.98 g/mol
LogP3.42
Rot. Bonds5

About 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

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 (PubChem CID 75547327) has the molecular formula C20H27ClN4O2S and a molecular weight of 422.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID75547327
Molecular FormulaC20H27ClN4O2S
Molecular Weight422.98 g/mol
Exact Mass422.15
IUPAC Name7-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
SMILESCCCN1C(=O)C2CC(Cl)CCC2N2C(SCc3cccc(OC)c3)=NNC12
InChIInChI=1S/C20H27ClN4O2S/c1-3-9-24-18(26)16-11-14(21)7-8-17(16)25-19(24)22-23-20(25)28-12-13-5-4-6-15(10-13)27-2/h4-6,10,14,16-17,19,22H,3,7-9,11-12H2,1-2H3
InChIKeyJWPLZINVGXPUBF-UHFFFAOYSA-N
XLogP3.42
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.98
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[(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
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
8-butyl-12-[(3-methoxyphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-7-one
CID 75546887
6-ethyl-1-[2-(3-methoxyphenyl)ethyl]-3-methylpiperazine-2,5-dione
CID 107851340
2-(4-fluorophenyl)-7-[(3-methoxyphenyl)methylsulfanyl]-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 75118184
8-chloro-1-[(3-methoxyphenyl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298582
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
2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 75546391
2-[(3-methoxyphenyl)methylsulfanyl]-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135951971
N-[(3-methoxyphenyl)methyl]-N-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8630308
3-butyl-2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95920971

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN1C(=O)C2CC(Cl)CCC2N2C(SCc3cccc(OC)c3)=NNC12.
What is the InChIKey of 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?
The InChIKey is JWPLZINVGXPUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O2S/c1-3-9-24-18(26)16-11-14(21)7-8-17(16)25-19(24)22-23-20(25)28-12-13-5-4-6-15(10-13)27-2/h4-6,10,14,16-17,19,22H,3,7-9,11-12H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 422.98 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 75547327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).