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

C19H25BrN6O — CID 19290563

IUPAC3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1-ethylpyrazol-4-yl)methyl]adamantane-1-carboxamide
SMILESCCn1cc(CNC(=O)C23CC4CC(C2)CC(n2cnc(Br)n2)(C4)C3)cn1
InChIInChI=1S/C19H25BrN6O/c1-2-25-10-15(9-23-25)8-21-16(27)18-4-13-3-14(5-18)7-19(6-13,11-18)26-12-22-17(20)24-26/h9-10,12-14H,2-8,11H2,1H3,(H,21,27)
InChIKeyTYHHDODUFBSGJS-UHFFFAOYSA-N
MW433.35 g/mol
LogP2.87
Rot. Bonds5

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

3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1-ethylpyrazol-4-yl)methyl]adamantane-1-carboxamide (PubChem CID 19290563) has the molecular formula C19H25BrN6O and a molecular weight of 433.35 g/mol. Its IUPAC name is 3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1-ethylpyrazol-4-yl)methyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1-ethylpyrazol-4-yl)methyl]adamantane-1-carboxamide
PubChem CID19290563
Molecular FormulaC19H25BrN6O
Molecular Weight433.35 g/mol
Exact Mass432.13
IUPAC Name3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1-ethylpyrazol-4-yl)methyl]adamantane-1-carboxamide
SMILESCCn1cc(CNC(=O)C23CC4CC(C2)CC(n2cnc(Br)n2)(C4)C3)cn1
InChIInChI=1S/C19H25BrN6O/c1-2-25-10-15(9-23-25)8-21-16(27)18-4-13-3-14(5-18)7-19(6-13,11-18)26-12-22-17(20)24-26/h9-10,12-14H,2-8,11H2,1H3,(H,21,27)
InChIKeyTYHHDODUFBSGJS-UHFFFAOYSA-N
XLogP2.87
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 52.87
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-ethylpyrazol-4-yl)methyl]adamantane-1-carboxamide?
The IUPAC name of 3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1-ethylpyrazol-4-yl)methyl]adamantane-1-carboxamide (CID 19290563) is 3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1-ethylpyrazol-4-yl)methyl]adamantane-1-carboxamide.
What is the SMILES notation for 3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1-ethylpyrazol-4-yl)methyl]adamantane-1-carboxamide?
The canonical SMILES for 3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1-ethylpyrazol-4-yl)methyl]adamantane-1-carboxamide is CCn1cc(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-ethylpyrazol-4-yl)methyl]adamantane-1-carboxamide?
The InChIKey is TYHHDODUFBSGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN6O/c1-2-25-10-15(9-23-25)8-21-16(27)18-4-13-3-14(5-18)7-19(6-13,11-18)26-12-22-17(20)24-26/h9-10,12-14H,2-8,11H2,1H3,(H,21,27).
What are the key properties of 3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1-ethylpyrazol-4-yl)methyl]adamantane-1-carboxamide?
3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1-ethylpyrazol-4-yl)methyl]adamantane-1-carboxamide has a molecular weight of 433.35 g/mol, XLogP of 2.87, 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-[(1-ethylpyrazol-4-yl)methyl]adamantane-1-carboxamide is sourced from PubChem (CID 19290563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).