3,5-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]adamantane-1-carboxamide

C22H28N4O — CID 112819409

IUPAC3,5-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]adamantane-1-carboxamide
SMILESCC12CC3CC(C)(C1)CC(C(=O)Nc1ccc(Cn4cncn4)cc1)(C3)C2
InChIInChI=1S/C22H28N4O/c1-20-7-17-8-21(2,11-20)13-22(9-17,12-20)19(27)25-18-5-3-16(4-6-18)10-26-15-23-14-24-26/h3-6,14-15,17H,7-13H2,1-2H3,(H,25,27)
InChIKeyRAMYNMVWCSHYCE-UHFFFAOYSA-N
MW364.49 g/mol
LogP4.26
Rot. Bonds4

About 3,5-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]adamantane-1-carboxamide

3,5-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]adamantane-1-carboxamide (PubChem CID 112819409) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 3,5-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]adamantane-1-carboxamide
PubChem CID112819409
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name3,5-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]adamantane-1-carboxamide
SMILESCC12CC3CC(C)(C1)CC(C(=O)Nc1ccc(Cn4cncn4)cc1)(C3)C2
InChIInChI=1S/C22H28N4O/c1-20-7-17-8-21(2,11-20)13-22(9-17,12-20)19(27)25-18-5-3-16(4-6-18)10-26-15-23-14-24-26/h3-6,14-15,17H,7-13H2,1-2H3,(H,25,27)
InChIKeyRAMYNMVWCSHYCE-UHFFFAOYSA-N
XLogP4.26
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-piperidin-4-yl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide
CID 119843495
2-cyclopentyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 86928588
(2R)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide
CID 103813532
3-oxo-3-[4-(1,2,4-triazol-1-ylmethyl)anilino]propanoic acid
CID 62229939
N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]thiomorpholine-3-carboxamide
CID 82905865
3-chloro-2,2-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 63679034
3-(ethylamino)-2-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 62851988
N-(3-acetamidophenyl)-3,5-dimethyladamantane-1-carboxamide
CID 17168267
N-[4-(methylcarbamoyl)phenyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 24603454
5-oxo-1-propan-2-yl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 86929676
3-(4-methylphenyl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,2-oxazole-5-carboxamide
CID 38497755
N-(1-methylcyclobutyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 92583010

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]adamantane-1-carboxamide?
The IUPAC name of 3,5-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]adamantane-1-carboxamide (CID 112819409) is 3,5-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]adamantane-1-carboxamide.
What is the SMILES notation for 3,5-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]adamantane-1-carboxamide?
The canonical SMILES for 3,5-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]adamantane-1-carboxamide is CC12CC3CC(C)(C1)CC(C(=O)Nc1ccc(Cn4cncn4)cc1)(C3)C2.
What is the InChIKey of 3,5-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]adamantane-1-carboxamide?
The InChIKey is RAMYNMVWCSHYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O/c1-20-7-17-8-21(2,11-20)13-22(9-17,12-20)19(27)25-18-5-3-16(4-6-18)10-26-15-23-14-24-26/h3-6,14-15,17H,7-13H2,1-2H3,(H,25,27).
What are the key properties of 3,5-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]adamantane-1-carboxamide?
3,5-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]adamantane-1-carboxamide has a molecular weight of 364.49 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]adamantane-1-carboxamide is sourced from PubChem (CID 112819409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).