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

C18H23BrN6O — CID 19290765

IUPAC3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide
SMILESCn1cc(CNC(=O)C23CC4CC(C2)CC(n2cnc(Br)n2)(C4)C3)cn1
InChIInChI=1S/C18H23BrN6O/c1-24-9-14(8-22-24)7-20-15(26)17-3-12-2-13(4-17)6-18(5-12,10-17)25-11-21-16(19)23-25/h8-9,11-13H,2-7,10H2,1H3,(H,20,26)
InChIKeyMTYAJPHMGMIBQD-UHFFFAOYSA-N
MW419.33 g/mol
LogP2.39
Rot. Bonds4

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

3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide (PubChem CID 19290765) has the molecular formula C18H23BrN6O and a molecular weight of 419.33 g/mol. Its IUPAC name is 3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide
PubChem CID19290765
Molecular FormulaC18H23BrN6O
Molecular Weight419.33 g/mol
Exact Mass418.11
IUPAC Name3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide
SMILESCn1cc(CNC(=O)C23CC4CC(C2)CC(n2cnc(Br)n2)(C4)C3)cn1
InChIInChI=1S/C18H23BrN6O/c1-24-9-14(8-22-24)7-20-15(26)17-3-12-2-13(4-17)6-18(5-12,10-17)25-11-21-16(19)23-25/h8-9,11-13H,2-7,10H2,1H3,(H,20,26)
InChIKeyMTYAJPHMGMIBQD-UHFFFAOYSA-N
XLogP2.39
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.33
LogP ≤ 52.39
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-[(1-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide?
The IUPAC name of 3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide (CID 19290765) is 3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide.
What is the SMILES notation for 3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide?
The canonical SMILES for 3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide is Cn1cc(CNC(=O)C23CC4CC(C2)CC(n2cnc(Br)n2)(C4)C3)cn1.
What is the InChIKey of 3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide?
The InChIKey is MTYAJPHMGMIBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN6O/c1-24-9-14(8-22-24)7-20-15(26)17-3-12-2-13(4-17)6-18(5-12,10-17)25-11-21-16(19)23-25/h8-9,11-13H,2-7,10H2,1H3,(H,20,26).
What are the key properties of 3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide?
3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide has a molecular weight of 419.33 g/mol, XLogP of 2.39, 4 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-[(1-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide is sourced from PubChem (CID 19290765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).