N-(2-adamantyl)-1-(naphthalen-1-ylmethyl)triazole-4-carboxamide

C24H26N4O — CID 25371189

IUPACN-(2-adamantyl)-1-(naphthalen-1-ylmethyl)triazole-4-carboxamide
SMILESO=C(NC1C2CC3CC(C2)CC1C3)c1cn(Cc2cccc3ccccc23)nn1
InChIInChI=1S/C24H26N4O/c29-24(25-23-19-9-15-8-16(11-19)12-20(23)10-15)22-14-28(27-26-22)13-18-6-3-5-17-4-1-2-7-21(17)18/h1-7,14-16,19-20,23H,8-13H2,(H,25,29)
InChIKeyQRBRIZBLYDVHSB-UHFFFAOYSA-N
MW386.50 g/mol
LogP4.03
Rot. Bonds4

About N-(2-adamantyl)-1-(naphthalen-1-ylmethyl)triazole-4-carboxamide

N-(2-adamantyl)-1-(naphthalen-1-ylmethyl)triazole-4-carboxamide (PubChem CID 25371189) has the molecular formula C24H26N4O and a molecular weight of 386.50 g/mol. Its IUPAC name is N-(2-adamantyl)-1-(naphthalen-1-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-adamantyl)-1-(naphthalen-1-ylmethyl)triazole-4-carboxamide
PubChem CID25371189
Molecular FormulaC24H26N4O
Molecular Weight386.50 g/mol
Exact Mass386.21
IUPAC NameN-(2-adamantyl)-1-(naphthalen-1-ylmethyl)triazole-4-carboxamide
SMILESO=C(NC1C2CC3CC(C2)CC1C3)c1cn(Cc2cccc3ccccc23)nn1
InChIInChI=1S/C24H26N4O/c29-24(25-23-19-9-15-8-16(11-19)12-20(23)10-15)22-14-28(27-26-22)13-18-6-3-5-17-4-1-2-7-21(17)18/h1-7,14-16,19-20,23H,8-13H2,(H,25,29)
InChIKeyQRBRIZBLYDVHSB-UHFFFAOYSA-N
XLogP4.03
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-1-(naphthalen-1-ylmethyl)triazole-4-carboxamide?
The IUPAC name of N-(2-adamantyl)-1-(naphthalen-1-ylmethyl)triazole-4-carboxamide (CID 25371189) is N-(2-adamantyl)-1-(naphthalen-1-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for N-(2-adamantyl)-1-(naphthalen-1-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for N-(2-adamantyl)-1-(naphthalen-1-ylmethyl)triazole-4-carboxamide is O=C(NC1C2CC3CC(C2)CC1C3)c1cn(Cc2cccc3ccccc23)nn1.
What is the InChIKey of N-(2-adamantyl)-1-(naphthalen-1-ylmethyl)triazole-4-carboxamide?
The InChIKey is QRBRIZBLYDVHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O/c29-24(25-23-19-9-15-8-16(11-19)12-20(23)10-15)22-14-28(27-26-22)13-18-6-3-5-17-4-1-2-7-21(17)18/h1-7,14-16,19-20,23H,8-13H2,(H,25,29).
What are the key properties of N-(2-adamantyl)-1-(naphthalen-1-ylmethyl)triazole-4-carboxamide?
N-(2-adamantyl)-1-(naphthalen-1-ylmethyl)triazole-4-carboxamide has a molecular weight of 386.50 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-1-(naphthalen-1-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 25371189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).