3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide

C21H25BrClF3N6O — CID 19325919

About 3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide

3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide (PubChem CID 19325919) has the molecular formula C21H25BrClF3N6O and a molecular weight of 549.82 g/mol. Its IUPAC name is 3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide.

Molecular Properties

• Compound Name: 3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide
• PubChem CID: 19325919
• Molecular Formula: C21H25BrClF3N6O
• Molecular Weight: 549.82 g/mol
• Exact Mass: 548.09
• IUPAC Name: 3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide
• SMILES: Cc1c(Cl)c(C(F)(F)F)nn1CCCNC(=O)C12CC3CC(C1)CC(n1cnc(Br)n1)(C3)C2
• InChI: InChI=1S/C21H25BrClF3N6O/c1-12-15(23)16(21(24,25)26)29-31(12)4-2-3-27-17(33)19-6-13-5-14(7-19)9-20(8-13,10-19)32-11-28-18(22)30-32/h11,13-14H,2-10H2,1H3,(H,27,33)
• InChIKey: FFBMQMUBWQSKRK-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 77.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.82
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide?

The IUPAC name of 3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide (CID 19325919) is 3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide.

What is the SMILES notation for 3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide?

The canonical SMILES for 3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide is Cc1c(Cl)c(C(F)(F)F)nn1CCCNC(=O)C12CC3CC(C1)CC(n1cnc(Br)n1)(C3)C2.

What is the InChIKey of 3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide?

The InChIKey is FFBMQMUBWQSKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrClF3N6O/c1-12-15(23)16(21(24,25)26)29-31(12)4-2-3-27-17(33)19-6-13-5-14(7-19)9-20(8-13,10-19)32-11-28-18(22)30-32/h11,13-14H,2-10H2,1H3,(H,27,33).

What are the key properties of 3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide?

3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide has a molecular weight of 549.82 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide is sourced from PubChem (CID 19325919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).