3-(3-bromo-1,2,4-triazol-1-yl)-N-[2-(4-chloropyrazol-1-yl)ethyl]adamantane-1-carboxamide

C18H22BrClN6O — CID 19283328

IUPAC3-(3-bromo-1,2,4-triazol-1-yl)-N-[2-(4-chloropyrazol-1-yl)ethyl]adamantane-1-carboxamide
SMILESO=C(NCCn1cc(Cl)cn1)C12CC3CC(C1)CC(n1cnc(Br)n1)(C3)C2
InChIInChI=1S/C18H22BrClN6O/c19-16-22-11-26(24-16)18-6-12-3-13(7-18)5-17(4-12,10-18)15(27)21-1-2-25-9-14(20)8-23-25/h8-9,11-13H,1-7,10H2,(H,21,27)
InChIKeyQKALBYFUDONUAB-UHFFFAOYSA-N
MW453.77 g/mol
LogP3.00
Rot. Bonds5

About 3-(3-bromo-1,2,4-triazol-1-yl)-N-[2-(4-chloropyrazol-1-yl)ethyl]adamantane-1-carboxamide

3-(3-bromo-1,2,4-triazol-1-yl)-N-[2-(4-chloropyrazol-1-yl)ethyl]adamantane-1-carboxamide (PubChem CID 19283328) has the molecular formula C18H22BrClN6O and a molecular weight of 453.77 g/mol. Its IUPAC name is 3-(3-bromo-1,2,4-triazol-1-yl)-N-[2-(4-chloropyrazol-1-yl)ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-(3-bromo-1,2,4-triazol-1-yl)-N-[2-(4-chloropyrazol-1-yl)ethyl]adamantane-1-carboxamide
PubChem CID19283328
Molecular FormulaC18H22BrClN6O
Molecular Weight453.77 g/mol
Exact Mass452.07
IUPAC Name3-(3-bromo-1,2,4-triazol-1-yl)-N-[2-(4-chloropyrazol-1-yl)ethyl]adamantane-1-carboxamide
SMILESO=C(NCCn1cc(Cl)cn1)C12CC3CC(C1)CC(n1cnc(Br)n1)(C3)C2
InChIInChI=1S/C18H22BrClN6O/c19-16-22-11-26(24-16)18-6-12-3-13(7-18)5-17(4-12,10-18)15(27)21-1-2-25-9-14(20)8-23-25/h8-9,11-13H,1-7,10H2,(H,21,27)
InChIKeyQKALBYFUDONUAB-UHFFFAOYSA-N
XLogP3.00
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.77
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-1,2,4-triazol-1-yl)-N-[2-(4-chloropyrazol-1-yl)ethyl]adamantane-1-carboxamide?
The IUPAC name of 3-(3-bromo-1,2,4-triazol-1-yl)-N-[2-(4-chloropyrazol-1-yl)ethyl]adamantane-1-carboxamide (CID 19283328) is 3-(3-bromo-1,2,4-triazol-1-yl)-N-[2-(4-chloropyrazol-1-yl)ethyl]adamantane-1-carboxamide.
What is the SMILES notation for 3-(3-bromo-1,2,4-triazol-1-yl)-N-[2-(4-chloropyrazol-1-yl)ethyl]adamantane-1-carboxamide?
The canonical SMILES for 3-(3-bromo-1,2,4-triazol-1-yl)-N-[2-(4-chloropyrazol-1-yl)ethyl]adamantane-1-carboxamide is O=C(NCCn1cc(Cl)cn1)C12CC3CC(C1)CC(n1cnc(Br)n1)(C3)C2.
What is the InChIKey of 3-(3-bromo-1,2,4-triazol-1-yl)-N-[2-(4-chloropyrazol-1-yl)ethyl]adamantane-1-carboxamide?
The InChIKey is QKALBYFUDONUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrClN6O/c19-16-22-11-26(24-16)18-6-12-3-13(7-18)5-17(4-12,10-18)15(27)21-1-2-25-9-14(20)8-23-25/h8-9,11-13H,1-7,10H2,(H,21,27).
What are the key properties of 3-(3-bromo-1,2,4-triazol-1-yl)-N-[2-(4-chloropyrazol-1-yl)ethyl]adamantane-1-carboxamide?
3-(3-bromo-1,2,4-triazol-1-yl)-N-[2-(4-chloropyrazol-1-yl)ethyl]adamantane-1-carboxamide has a molecular weight of 453.77 g/mol, XLogP of 3.00, 5 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-[2-(4-chloropyrazol-1-yl)ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 19283328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).