N-(4-propan-2-ylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide

C22H28N4O — CID 3254460

IUPACN-(4-propan-2-ylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
SMILESCC(C)c1ccc(NC(=O)C23CC4CC(C2)CC(n2cncn2)(C4)C3)cc1
InChIInChI=1S/C22H28N4O/c1-15(2)18-3-5-19(6-4-18)25-20(27)21-8-16-7-17(9-21)11-22(10-16,12-21)26-14-23-13-24-26/h3-6,13-17H,7-12H2,1-2H3,(H,25,27)
InChIKeyILEWZCBTJAKQSB-UHFFFAOYSA-N
MW364.49 g/mol
LogP4.34
Rot. Bonds4

About N-(4-propan-2-ylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide

N-(4-propan-2-ylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide (PubChem CID 3254460) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is N-(4-propan-2-ylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(4-propan-2-ylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
PubChem CID3254460
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC NameN-(4-propan-2-ylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
SMILESCC(C)c1ccc(NC(=O)C23CC4CC(C2)CC(n2cncn2)(C4)C3)cc1
InChIInChI=1S/C22H28N4O/c1-15(2)18-3-5-19(6-4-18)25-20(27)21-8-16-7-17(9-21)11-22(10-16,12-21)26-14-23-13-24-26/h3-6,13-17H,7-12H2,1-2H3,(H,25,27)
InChIKeyILEWZCBTJAKQSB-UHFFFAOYSA-N
XLogP4.34
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 ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-propan-2-ylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The IUPAC name of N-(4-propan-2-ylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide (CID 3254460) is N-(4-propan-2-ylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide.
What is the SMILES notation for N-(4-propan-2-ylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The canonical SMILES for N-(4-propan-2-ylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide is CC(C)c1ccc(NC(=O)C23CC4CC(C2)CC(n2cncn2)(C4)C3)cc1.
What is the InChIKey of N-(4-propan-2-ylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The InChIKey is ILEWZCBTJAKQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O/c1-15(2)18-3-5-19(6-4-18)25-20(27)21-8-16-7-17(9-21)11-22(10-16,12-21)26-14-23-13-24-26/h3-6,13-17H,7-12H2,1-2H3,(H,25,27).
What are the key properties of N-(4-propan-2-ylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide?
N-(4-propan-2-ylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide has a molecular weight of 364.49 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-propan-2-ylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide is sourced from PubChem (CID 3254460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).