1-[1-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide

C17H22N4O2 — CID 6483909

IUPAC1-[1-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide
SMILESCc1ccc(C(C)n2cc(C(=O)NCC3CCCO3)nn2)cc1
InChIInChI=1S/C17H22N4O2/c1-12-5-7-14(8-6-12)13(2)21-11-16(19-20-21)17(22)18-10-15-4-3-9-23-15/h5-8,11,13,15H,3-4,9-10H2,1-2H3,(H,18,22)
InChIKeyJSQDBGORPFZZBT-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.10
Rot. Bonds5

About 1-[1-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide

1-[1-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide (PubChem CID 6483909) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide
PubChem CID6483909
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name1-[1-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide
SMILESCc1ccc(C(C)n2cc(C(=O)NCC3CCCO3)nn2)cc1
InChIInChI=1S/C17H22N4O2/c1-12-5-7-14(8-6-12)13(2)21-11-16(19-20-21)17(22)18-10-15-4-3-9-23-15/h5-8,11,13,15H,3-4,9-10H2,1-2H3,(H,18,22)
InChIKeyJSQDBGORPFZZBT-UHFFFAOYSA-N
XLogP2.10
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-[1-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide (CID 6483909) is 1-[1-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[1-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-[1-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide is Cc1ccc(C(C)n2cc(C(=O)NCC3CCCO3)nn2)cc1.
What is the InChIKey of 1-[1-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide?
The InChIKey is JSQDBGORPFZZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-12-5-7-14(8-6-12)13(2)21-11-16(19-20-21)17(22)18-10-15-4-3-9-23-15/h5-8,11,13,15H,3-4,9-10H2,1-2H3,(H,18,22).
What are the key properties of 1-[1-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide?
1-[1-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide has a molecular weight of 314.39 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 6483909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).