1-chloro-4-isocyanatobenzene;N-(4-chlorophenyl)-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;methane;2,2,2-trifluoroacetaldehyde

C52H54Cl2F3N11O5 — CID 158598972

About 1-chloro-4-isocyanatobenzene;N-(4-chlorophenyl)-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;methane;2,2,2-trifluoroacetaldehyde

1-chloro-4-isocyanatobenzene;N-(4-chlorophenyl)-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;methane;2,2,2-trifluoroacetaldehyde (PubChem CID 158598972) has the molecular formula C52H54Cl2F3N11O5 and a molecular weight of 1041.98 g/mol. Its IUPAC name is 1-chloro-4-isocyanatobenzene;N-(4-chlorophenyl)-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;methane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 1-chloro-4-isocyanatobenzene;N-(4-chlorophenyl)-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;methane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158598972
• Molecular Formula: C52H54Cl2F3N11O5
• Molecular Weight: 1041.98 g/mol
• Exact Mass: 1040.37
• IUPAC Name: 1-chloro-4-isocyanatobenzene;N-(4-chlorophenyl)-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;methane;2,2,2-trifluoroacetaldehyde
• SMILES: C.C1=C(c2cnc(CCc3ccco3)n3cnnc23)CCCC1.O=C(Nc1ccc(Cl)cc1)N1CC=C(c2cnc(CCc3ccco3)n3cnnc23)CC1.O=C=Nc1ccc(Cl)cc1.O=CC(F)(F)F.[2H]CC
• InChI: InChI=1S/C23H21ClN6O2.C17H18N4O.C7H4ClNO.C2HF3O.C2H6.CH4/c24-17-3-5-18(6-4-17)27-23(31)29-11-9-16(10-12-29)20-14-25-21(30-15-26-28-22(20)30)8-7-19-2-1-13-32-19;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;8-6-1-3-7(4-2-6)9-5-10;3-2(4,5)1-6;1-2;/h1-6,9,13-15H,7-8,10-12H2,(H,27,31);4-5,7,10-12H,1-3,6,8-9H2;1-4H;1H;1-2H3;1H4/i;;;;1D
• InChIKey: HVJSOWLQSGFMEZ-YGJXFZMTSA-N
• XLogP: 12.65
• TPSA: 191.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.98
LogP ≤ 5	12.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-isocyanatobenzene;N-(4-chlorophenyl)-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;methane;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 1-chloro-4-isocyanatobenzene;N-(4-chlorophenyl)-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;methane;2,2,2-trifluoroacetaldehyde (CID 158598972) is 1-chloro-4-isocyanatobenzene;N-(4-chlorophenyl)-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;methane;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 1-chloro-4-isocyanatobenzene;N-(4-chlorophenyl)-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;methane;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 1-chloro-4-isocyanatobenzene;N-(4-chlorophenyl)-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;methane;2,2,2-trifluoroacetaldehyde is C.C1=C(c2cnc(CCc3ccco3)n3cnnc23)CCCC1.O=C(Nc1ccc(Cl)cc1)N1CC=C(c2cnc(CCc3ccco3)n3cnnc23)CC1.O=C=Nc1ccc(Cl)cc1.O=CC(F)(F)F.[2H]CC.

What is the InChIKey of 1-chloro-4-isocyanatobenzene;N-(4-chlorophenyl)-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;methane;2,2,2-trifluoroacetaldehyde?

The InChIKey is HVJSOWLQSGFMEZ-YGJXFZMTSA-N. The full InChI is InChI=1S/C23H21ClN6O2.C17H18N4O.C7H4ClNO.C2HF3O.C2H6.CH4/c24-17-3-5-18(6-4-17)27-23(31)29-11-9-16(10-12-29)20-14-25-21(30-15-26-28-22(20)30)8-7-19-2-1-13-32-19;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;8-6-1-3-7(4-2-6)9-5-10;3-2(4,5)1-6;1-2;/h1-6,9,13-15H,7-8,10-12H2,(H,27,31);4-5,7,10-12H,1-3,6,8-9H2;1-4H;1H;1-2H3;1H4/i;;;;1D;.

What are the key properties of 1-chloro-4-isocyanatobenzene;N-(4-chlorophenyl)-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;methane;2,2,2-trifluoroacetaldehyde?

1-chloro-4-isocyanatobenzene;N-(4-chlorophenyl)-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;methane;2,2,2-trifluoroacetaldehyde has a molecular weight of 1041.98 g/mol, XLogP of 12.65, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-4-isocyanatobenzene;N-(4-chlorophenyl)-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;methane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158598972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).