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

C23H33ClN4O2S — CID 75547299

IUPAC1-[(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
SMILESCC1CCC2C(C1)C(=O)N(CCCOC(C)C)C1NN=C(SCc3ccccc3Cl)N21
InChIInChI=1S/C23H33ClN4O2S/c1-15(2)30-12-6-11-27-21(29)18-13-16(3)9-10-20(18)28-22(27)25-26-23(28)31-14-17-7-4-5-8-19(17)24/h4-5,7-8,15-16,18,20,22,25H,6,9-14H2,1-3H3
InChIKeyGIGWNQDTYBQGOC-UHFFFAOYSA-N
MW465.06 g/mol
LogP4.50
Rot. Bonds7

About 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

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 (PubChem CID 75547299) has the molecular formula C23H33ClN4O2S and a molecular weight of 465.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID75547299
Molecular FormulaC23H33ClN4O2S
Molecular Weight465.06 g/mol
Exact Mass464.20
IUPAC Name1-[(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
SMILESCC1CCC2C(C1)C(=O)N(CCCOC(C)C)C1NN=C(SCc3ccccc3Cl)N21
InChIInChI=1S/C23H33ClN4O2S/c1-15(2)30-12-6-11-27-21(29)18-13-16(3)9-10-20(18)28-22(27)25-26-23(28)31-14-17-7-4-5-8-19(17)24/h4-5,7-8,15-16,18,20,22,25H,6,9-14H2,1-3H3
InChIKeyGIGWNQDTYBQGOC-UHFFFAOYSA-N
XLogP4.50
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.06
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCC2C(C1)C(=O)N(CCCOC(C)C)C1NN=C(SCc3ccccc3Cl)N21.
What is the InChIKey of 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?
The InChIKey is GIGWNQDTYBQGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClN4O2S/c1-15(2)30-12-6-11-27-21(29)18-13-16(3)9-10-20(18)28-22(27)25-26-23(28)31-14-17-7-4-5-8-19(17)24/h4-5,7-8,15-16,18,20,22,25H,6,9-14H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 465.06 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 75547299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).