N-[(2R)-butan-2-yl]-3-[2-[2-(2-chloroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide

C24H25ClN6O4 — CID 94199008

About N-[(2R)-butan-2-yl]-3-[2-[2-(2-chloroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide

N-[(2R)-butan-2-yl]-3-[2-[2-(2-chloroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide (PubChem CID 94199008) has the molecular formula C24H25ClN6O4 and a molecular weight of 496.96 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-3-[2-[2-(2-chloroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide.

Molecular Properties

• Compound Name: N-[(2R)-butan-2-yl]-3-[2-[2-(2-chloroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide
• PubChem CID: 94199008
• Molecular Formula: C24H25ClN6O4
• Molecular Weight: 496.96 g/mol
• Exact Mass: 496.16
• IUPAC Name: N-[(2R)-butan-2-yl]-3-[2-[2-(2-chloroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide
• SMILES: CC[C@@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(CC(=O)Nc3ccccc3Cl)nc12
• InChI: InChI=1S/C24H25ClN6O4/c1-3-15(2)26-20(32)12-13-29-22(34)16-8-4-7-11-19(16)31-23(29)28-30(24(31)35)14-21(33)27-18-10-6-5-9-17(18)25/h4-11,15H,3,12-14H2,1-2H3,(H,26,32)(H,27,33)/t15-/m1/s1
• InChIKey: FBYDNKXJAOAYGX-OAHLLOKOSA-N
• XLogP: 2.41
• TPSA: 119.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.96
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-3-[2-[2-(2-chloroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide?

The IUPAC name of N-[(2R)-butan-2-yl]-3-[2-[2-(2-chloroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide (CID 94199008) is N-[(2R)-butan-2-yl]-3-[2-[2-(2-chloroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide.

What is the SMILES notation for N-[(2R)-butan-2-yl]-3-[2-[2-(2-chloroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide?

The canonical SMILES for N-[(2R)-butan-2-yl]-3-[2-[2-(2-chloroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide is CC[C@@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(CC(=O)Nc3ccccc3Cl)nc12.

What is the InChIKey of N-[(2R)-butan-2-yl]-3-[2-[2-(2-chloroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide?

The InChIKey is FBYDNKXJAOAYGX-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H25ClN6O4/c1-3-15(2)26-20(32)12-13-29-22(34)16-8-4-7-11-19(16)31-23(29)28-30(24(31)35)14-21(33)27-18-10-6-5-9-17(18)25/h4-11,15H,3,12-14H2,1-2H3,(H,26,32)(H,27,33)/t15-/m1/s1.

What are the key properties of N-[(2R)-butan-2-yl]-3-[2-[2-(2-chloroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide?

N-[(2R)-butan-2-yl]-3-[2-[2-(2-chloroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide has a molecular weight of 496.96 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-butan-2-yl]-3-[2-[2-(2-chloroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide is sourced from PubChem (CID 94199008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).