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

C22H27BrN4O2 — CID 4307254

IUPAC3-(3-bromo-1,2,4-triazol-1-yl)-N-[(2-ethoxyphenyl)methyl]adamantane-1-carboxamide
SMILESCCOc1ccccc1CNC(=O)C12CC3CC(C1)CC(n1cnc(Br)n1)(C3)C2
InChIInChI=1S/C22H27BrN4O2/c1-2-29-18-6-4-3-5-17(18)12-24-19(28)21-8-15-7-16(9-21)11-22(10-15,13-21)27-14-25-20(23)26-27/h3-6,14-16H,2,7-13H2,1H3,(H,24,28)
InChIKeyWVOQAFXMESUOTC-UHFFFAOYSA-N
MW459.39 g/mol
LogP4.05
Rot. Bonds6

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

3-(3-bromo-1,2,4-triazol-1-yl)-N-[(2-ethoxyphenyl)methyl]adamantane-1-carboxamide (PubChem CID 4307254) has the molecular formula C22H27BrN4O2 and a molecular weight of 459.39 g/mol. Its IUPAC name is 3-(3-bromo-1,2,4-triazol-1-yl)-N-[(2-ethoxyphenyl)methyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-(3-bromo-1,2,4-triazol-1-yl)-N-[(2-ethoxyphenyl)methyl]adamantane-1-carboxamide
PubChem CID4307254
Molecular FormulaC22H27BrN4O2
Molecular Weight459.39 g/mol
Exact Mass458.13
IUPAC Name3-(3-bromo-1,2,4-triazol-1-yl)-N-[(2-ethoxyphenyl)methyl]adamantane-1-carboxamide
SMILESCCOc1ccccc1CNC(=O)C12CC3CC(C1)CC(n1cnc(Br)n1)(C3)C2
InChIInChI=1S/C22H27BrN4O2/c1-2-29-18-6-4-3-5-17(18)12-24-19(28)21-8-15-7-16(9-21)11-22(10-15,13-21)27-14-25-20(23)26-27/h3-6,14-16H,2,7-13H2,1H3,(H,24,28)
InChIKeyWVOQAFXMESUOTC-UHFFFAOYSA-N
XLogP4.05
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.39
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-1,2,4-triazol-1-yl)-N-[(2-ethoxyphenyl)methyl]adamantane-1-carboxamide?
The IUPAC name of 3-(3-bromo-1,2,4-triazol-1-yl)-N-[(2-ethoxyphenyl)methyl]adamantane-1-carboxamide (CID 4307254) is 3-(3-bromo-1,2,4-triazol-1-yl)-N-[(2-ethoxyphenyl)methyl]adamantane-1-carboxamide.
What is the SMILES notation for 3-(3-bromo-1,2,4-triazol-1-yl)-N-[(2-ethoxyphenyl)methyl]adamantane-1-carboxamide?
The canonical SMILES for 3-(3-bromo-1,2,4-triazol-1-yl)-N-[(2-ethoxyphenyl)methyl]adamantane-1-carboxamide is CCOc1ccccc1CNC(=O)C12CC3CC(C1)CC(n1cnc(Br)n1)(C3)C2.
What is the InChIKey of 3-(3-bromo-1,2,4-triazol-1-yl)-N-[(2-ethoxyphenyl)methyl]adamantane-1-carboxamide?
The InChIKey is WVOQAFXMESUOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN4O2/c1-2-29-18-6-4-3-5-17(18)12-24-19(28)21-8-15-7-16(9-21)11-22(10-15,13-21)27-14-25-20(23)26-27/h3-6,14-16H,2,7-13H2,1H3,(H,24,28).
What are the key properties of 3-(3-bromo-1,2,4-triazol-1-yl)-N-[(2-ethoxyphenyl)methyl]adamantane-1-carboxamide?
3-(3-bromo-1,2,4-triazol-1-yl)-N-[(2-ethoxyphenyl)methyl]adamantane-1-carboxamide has a molecular weight of 459.39 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-1,2,4-triazol-1-yl)-N-[(2-ethoxyphenyl)methyl]adamantane-1-carboxamide is sourced from PubChem (CID 4307254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).