N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide

C24H28N4O2 — CID 46971842

IUPACN-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
SMILESCc1cc(C)cc(C2(CNC(=O)c3ccc(Cn4cncn4)cc3)CCOCC2)c1
InChIInChI=1S/C24H28N4O2/c1-18-11-19(2)13-22(12-18)24(7-9-30-10-8-24)15-26-23(29)21-5-3-20(4-6-21)14-28-17-25-16-27-28/h3-6,11-13,16-17H,7-10,14-15H2,1-2H3,(H,26,29)
InChIKeyNFTQULKVKGGJSQ-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.42
Rot. Bonds6

About N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide

N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide (PubChem CID 46971842) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
PubChem CID46971842
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC NameN-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
SMILESCc1cc(C)cc(C2(CNC(=O)c3ccc(Cn4cncn4)cc3)CCOCC2)c1
InChIInChI=1S/C24H28N4O2/c1-18-11-19(2)13-22(12-18)24(7-9-30-10-8-24)15-26-23(29)21-5-3-20(4-6-21)14-28-17-25-16-27-28/h3-6,11-13,16-17H,7-10,14-15H2,1-2H3,(H,26,29)
InChIKeyNFTQULKVKGGJSQ-UHFFFAOYSA-N
XLogP3.42
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The IUPAC name of N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide (CID 46971842) is N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The canonical SMILES for N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide is Cc1cc(C)cc(C2(CNC(=O)c3ccc(Cn4cncn4)cc3)CCOCC2)c1.
What is the InChIKey of N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The InChIKey is NFTQULKVKGGJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-18-11-19(2)13-22(12-18)24(7-9-30-10-8-24)15-26-23(29)21-5-3-20(4-6-21)14-28-17-25-16-27-28/h3-6,11-13,16-17H,7-10,14-15H2,1-2H3,(H,26,29).
What are the key properties of N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide?
N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide has a molecular weight of 404.51 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide is sourced from PubChem (CID 46971842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).