3-(4-tert-butylphenyl)-6-[2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazino[2,3-c]quinazolin-2-one

C37H32N6O2S — CID 99798212

About 3-(4-tert-butylphenyl)-6-[2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazino[2,3-c]quinazolin-2-one

3-(4-tert-butylphenyl)-6-[2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazino[2,3-c]quinazolin-2-one (PubChem CID 99798212) has the molecular formula C37H32N6O2S and a molecular weight of 624.77 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-6-[2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazino[2,3-c]quinazolin-2-one.

Molecular Properties

• Compound Name: 3-(4-tert-butylphenyl)-6-[2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazino[2,3-c]quinazolin-2-one
• PubChem CID: 99798212
• Molecular Formula: C37H32N6O2S
• Molecular Weight: 624.77 g/mol
• Exact Mass: 624.23
• IUPAC Name: 3-(4-tert-butylphenyl)-6-[2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazino[2,3-c]quinazolin-2-one
• SMILES: CC(C)(C)c1ccc(-c2nn3c(SCC(=O)N4N=C(c5ccccc5)C[C@H]4c4ccccc4)nc4ccccc4c3nc2=O)cc1
• InChI: InChI=1S/C37H32N6O2S/c1-37(2,3)27-20-18-26(19-21-27)33-35(45)39-34-28-16-10-11-17-29(28)38-36(43(34)41-33)46-23-32(44)42-31(25-14-8-5-9-15-25)22-30(40-42)24-12-6-4-7-13-24/h4-21,31H,22-23H2,1-3H3/t31-/m0/s1
• InChIKey: WRBBCHMDSKFZLM-HKBQPEDESA-N
• XLogP: 7.07
• TPSA: 92.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.77
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-6-[2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazino[2,3-c]quinazolin-2-one?

The IUPAC name of 3-(4-tert-butylphenyl)-6-[2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazino[2,3-c]quinazolin-2-one (CID 99798212) is 3-(4-tert-butylphenyl)-6-[2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazino[2,3-c]quinazolin-2-one.

What is the SMILES notation for 3-(4-tert-butylphenyl)-6-[2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazino[2,3-c]quinazolin-2-one?

The canonical SMILES for 3-(4-tert-butylphenyl)-6-[2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazino[2,3-c]quinazolin-2-one is CC(C)(C)c1ccc(-c2nn3c(SCC(=O)N4N=C(c5ccccc5)C[C@H]4c4ccccc4)nc4ccccc4c3nc2=O)cc1.

What is the InChIKey of 3-(4-tert-butylphenyl)-6-[2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazino[2,3-c]quinazolin-2-one?

The InChIKey is WRBBCHMDSKFZLM-HKBQPEDESA-N. The full InChI is InChI=1S/C37H32N6O2S/c1-37(2,3)27-20-18-26(19-21-27)33-35(45)39-34-28-16-10-11-17-29(28)38-36(43(34)41-33)46-23-32(44)42-31(25-14-8-5-9-15-25)22-30(40-42)24-12-6-4-7-13-24/h4-21,31H,22-23H2,1-3H3/t31-/m0/s1.

What are the key properties of 3-(4-tert-butylphenyl)-6-[2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazino[2,3-c]quinazolin-2-one?

3-(4-tert-butylphenyl)-6-[2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazino[2,3-c]quinazolin-2-one has a molecular weight of 624.77 g/mol, XLogP of 7.07, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-tert-butylphenyl)-6-[2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazino[2,3-c]quinazolin-2-one is sourced from PubChem (CID 99798212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).