benzoyl benzoate;8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-phenylmethanone;methane;2,2,2-trifluoroacetaldehyde

C59H60F3N9O7 — CID 161345968

About benzoyl benzoate;8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-phenylmethanone;methane;2,2,2-trifluoroacetaldehyde

benzoyl benzoate;8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-phenylmethanone;methane;2,2,2-trifluoroacetaldehyde (PubChem CID 161345968) has the molecular formula C59H60F3N9O7 and a molecular weight of 1065.19 g/mol. Its IUPAC name is benzoyl benzoate;8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-phenylmethanone;methane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: benzoyl benzoate;8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-phenylmethanone;methane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 161345968
• Molecular Formula: C59H60F3N9O7
• Molecular Weight: 1065.19 g/mol
• Exact Mass: 1064.46
• IUPAC Name: benzoyl benzoate;8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-phenylmethanone;methane;2,2,2-trifluoroacetaldehyde
• SMILES: C.C1=C(c2cnc(CCc3ccco3)n3cnnc23)CCCC1.O=C(OC(=O)c1ccccc1)c1ccccc1.O=C(c1ccccc1)N1CC=C(c2cnc(CCc3ccco3)n3cnnc23)CC1.O=CC(F)(F)F.[2H]CC
• InChI: InChI=1S/C23H21N5O2.C17H18N4O.C14H10O3.C2HF3O.C2H6.CH4/c29-23(18-5-2-1-3-6-18)27-12-10-17(11-13-27)20-15-24-21(28-16-25-26-22(20)28)9-8-19-7-4-14-30-19;1-2-5-13(6-3-1)15-11-18-16(21-12-19-20-17(15)21)9-8-14-7-4-10-22-14;15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12;3-2(4,5)1-6;1-2;/h1-7,10,14-16H,8-9,11-13H2;4-5,7,10-12H,1-3,6,8-9H2;1-10H;1H;1-2H3;1H4/i;;;;1D
• InChIKey: VNHHIYFGOPJLFO-YGJXFZMTSA-N
• XLogP: 11.99
• TPSA: 193.19 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.19
LogP ≤ 5	11.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzoyl benzoate;8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-phenylmethanone;methane;2,2,2-trifluoroacetaldehyde?

The IUPAC name of benzoyl benzoate;8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-phenylmethanone;methane;2,2,2-trifluoroacetaldehyde (CID 161345968) is benzoyl benzoate;8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-phenylmethanone;methane;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for benzoyl benzoate;8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-phenylmethanone;methane;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for benzoyl benzoate;8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-phenylmethanone;methane;2,2,2-trifluoroacetaldehyde is C.C1=C(c2cnc(CCc3ccco3)n3cnnc23)CCCC1.O=C(OC(=O)c1ccccc1)c1ccccc1.O=C(c1ccccc1)N1CC=C(c2cnc(CCc3ccco3)n3cnnc23)CC1.O=CC(F)(F)F.[2H]CC.

What is the InChIKey of benzoyl benzoate;8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-phenylmethanone;methane;2,2,2-trifluoroacetaldehyde?

The InChIKey is VNHHIYFGOPJLFO-YGJXFZMTSA-N. The full InChI is InChI=1S/C23H21N5O2.C17H18N4O.C14H10O3.C2HF3O.C2H6.CH4/c29-23(18-5-2-1-3-6-18)27-12-10-17(11-13-27)20-15-24-21(28-16-25-26-22(20)28)9-8-19-7-4-14-30-19;1-2-5-13(6-3-1)15-11-18-16(21-12-19-20-17(15)21)9-8-14-7-4-10-22-14;15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12;3-2(4,5)1-6;1-2;/h1-7,10,14-16H,8-9,11-13H2;4-5,7,10-12H,1-3,6,8-9H2;1-10H;1H;1-2H3;1H4/i;;;;1D;.

What are the key properties of benzoyl benzoate;8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-phenylmethanone;methane;2,2,2-trifluoroacetaldehyde?

benzoyl benzoate;8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-phenylmethanone;methane;2,2,2-trifluoroacetaldehyde has a molecular weight of 1065.19 g/mol, XLogP of 11.99, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzoyl benzoate;8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-phenylmethanone;methane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 161345968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).