N-butan-2-yl-1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-oxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C24H33ClFN5O2S — CID 75188007

About N-butan-2-yl-1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-oxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

N-butan-2-yl-1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-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 75188007) has the molecular formula C24H33ClFN5O2S and a molecular weight of 510.08 g/mol. Its IUPAC name is N-butan-2-yl-1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-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: N-butan-2-yl-1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-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: 75188007
• Molecular Formula: C24H33ClFN5O2S
• Molecular Weight: 510.08 g/mol
• Exact Mass: 509.20
• IUPAC Name: N-butan-2-yl-1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-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)NC(C)CC)CC2N2C(SCc3c(F)cccc3Cl)=NNC12
• InChI: InChI=1S/C24H33ClFN5O2S/c1-4-11-30-22(33)16-10-9-15(21(32)27-14(3)5-2)12-20(16)31-23(30)28-29-24(31)34-13-17-18(25)7-6-8-19(17)26/h6-8,14-16,20,23,28H,4-5,9-13H2,1-3H3,(H,27,32)
• InChIKey: MXCRIMKYQFLAGH-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 77.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.08
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-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 N-butan-2-yl-1-[(2-chloro-6-fluorophenyl)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 75188007) is N-butan-2-yl-1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-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 N-butan-2-yl-1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-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 N-butan-2-yl-1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-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)NC(C)CC)CC2N2C(SCc3c(F)cccc3Cl)=NNC12.

What is the InChIKey of N-butan-2-yl-1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-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 MXCRIMKYQFLAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClFN5O2S/c1-4-11-30-22(33)16-10-9-15(21(32)27-14(3)5-2)12-20(16)31-23(30)28-29-24(31)34-13-17-18(25)7-6-8-19(17)26/h6-8,14-16,20,23,28H,4-5,9-13H2,1-3H3,(H,27,32).

What are the key properties of N-butan-2-yl-1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-oxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

N-butan-2-yl-1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-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 510.08 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-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 75188007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).