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

C25H34ClN5O2S — CID 75188018

About 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

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 (PubChem CID 75188018) has the molecular formula C25H34ClN5O2S and a molecular weight of 504.10 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 75188018
• Molecular Formula: C25H34ClN5O2S
• Molecular Weight: 504.10 g/mol
• Exact Mass: 503.21
• IUPAC Name: 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
• SMILES: CCCN1C(=O)C2CCC(C(=O)NC3CCCC3)CC2N2C(SCc3ccc(Cl)cc3)=NNC12
• InChI: InChI=1S/C25H34ClN5O2S/c1-2-13-30-23(33)20-12-9-17(22(32)27-19-5-3-4-6-19)14-21(20)31-24(30)28-29-25(31)34-15-16-7-10-18(26)11-8-16/h7-8,10-11,17,19-21,24,28H,2-6,9,12-15H2,1H3,(H,27,32)
• InChIKey: HBGPYZYTAJJMLS-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 77.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.10
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCN1C(=O)C2CCC(C(=O)NC3CCCC3)CC2N2C(SCc3ccc(Cl)cc3)=NNC12.

What is the InChIKey of 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?

The InChIKey is HBGPYZYTAJJMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN5O2S/c1-2-13-30-23(33)20-12-9-17(22(32)27-19-5-3-4-6-19)14-21(20)31-24(30)28-29-25(31)34-15-16-7-10-18(26)11-8-16/h7-8,10-11,17,19-21,24,28H,2-6,9,12-15H2,1H3,(H,27,32).

What are the key properties of 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?

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 has a molecular weight of 504.10 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 75188018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).