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

C21H26BrF3N6O — CID 19295619

IUPAC3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide
SMILESCc1cc(C(F)(F)F)nn1CCCNC(=O)C12CC3CC(C1)CC(n1cnc(Br)n1)(C3)C2
InChIInChI=1S/C21H26BrF3N6O/c1-13-5-16(21(23,24)25)28-30(13)4-2-3-26-17(32)19-7-14-6-15(8-19)10-20(9-14,11-19)31-12-27-18(22)29-31/h5,12,14-15H,2-4,6-11H2,1H3,(H,26,32)
InChIKeySQMZWTKDBBYDMF-UHFFFAOYSA-N
MW515.38 g/mol
LogP4.07
Rot. Bonds6

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

3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide (PubChem CID 19295619) has the molecular formula C21H26BrF3N6O and a molecular weight of 515.38 g/mol. Its IUPAC name is 3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide
PubChem CID19295619
Molecular FormulaC21H26BrF3N6O
Molecular Weight515.38 g/mol
Exact Mass514.13
IUPAC Name3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide
SMILESCc1cc(C(F)(F)F)nn1CCCNC(=O)C12CC3CC(C1)CC(n1cnc(Br)n1)(C3)C2
InChIInChI=1S/C21H26BrF3N6O/c1-13-5-16(21(23,24)25)28-30(13)4-2-3-26-17(32)19-7-14-6-15(8-19)10-20(9-14,11-19)31-12-27-18(22)29-31/h5,12,14-15H,2-4,6-11H2,1H3,(H,26,32)
InChIKeySQMZWTKDBBYDMF-UHFFFAOYSA-N
XLogP4.07
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.38
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[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-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide (CID 19295619) is 3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[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-[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-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide is Cc1cc(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-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide?
The InChIKey is SQMZWTKDBBYDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrF3N6O/c1-13-5-16(21(23,24)25)28-30(13)4-2-3-26-17(32)19-7-14-6-15(8-19)10-20(9-14,11-19)31-12-27-18(22)29-31/h5,12,14-15H,2-4,6-11H2,1H3,(H,26,32).
What are the key properties of 3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide?
3-(3-bromo-1,2,4-triazol-1-yl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide has a molecular weight of 515.38 g/mol, XLogP of 4.07, 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-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]adamantane-1-carboxamide is sourced from PubChem (CID 19295619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).