1-[5-(3-tert-butylphenyl)-1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine

C22H28N4O — CID 46226492

IUPAC1-[5-(3-tert-butylphenyl)-1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine
SMILESCOc1cccc(-n2nc(CN(C)C)nc2-c2cccc(C(C)(C)C)c2)c1
InChIInChI=1S/C22H28N4O/c1-22(2,3)17-10-7-9-16(13-17)21-23-20(15-25(4)5)24-26(21)18-11-8-12-19(14-18)27-6/h7-14H,15H2,1-6H3
InChIKeyCFDMEKQECKVSMF-UHFFFAOYSA-N
MW364.49 g/mol
LogP4.30
Rot. Bonds5

About 1-[5-(3-tert-butylphenyl)-1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine

1-[5-(3-tert-butylphenyl)-1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine (PubChem CID 46226492) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 1-[5-(3-tert-butylphenyl)-1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[5-(3-tert-butylphenyl)-1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine
PubChem CID46226492
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name1-[5-(3-tert-butylphenyl)-1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine
SMILESCOc1cccc(-n2nc(CN(C)C)nc2-c2cccc(C(C)(C)C)c2)c1
InChIInChI=1S/C22H28N4O/c1-22(2,3)17-10-7-9-16(13-17)21-23-20(15-25(4)5)24-26(21)18-11-8-12-19(14-18)27-6/h7-14H,15H2,1-6H3
InChIKeyCFDMEKQECKVSMF-UHFFFAOYSA-N
XLogP4.30
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-tert-butylphenyl)-1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[5-(3-tert-butylphenyl)-1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine (CID 46226492) is 1-[5-(3-tert-butylphenyl)-1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[5-(3-tert-butylphenyl)-1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[5-(3-tert-butylphenyl)-1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine is COc1cccc(-n2nc(CN(C)C)nc2-c2cccc(C(C)(C)C)c2)c1.
What is the InChIKey of 1-[5-(3-tert-butylphenyl)-1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine?
The InChIKey is CFDMEKQECKVSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O/c1-22(2,3)17-10-7-9-16(13-17)21-23-20(15-25(4)5)24-26(21)18-11-8-12-19(14-18)27-6/h7-14H,15H2,1-6H3.
What are the key properties of 1-[5-(3-tert-butylphenyl)-1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine?
1-[5-(3-tert-butylphenyl)-1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine has a molecular weight of 364.49 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-tert-butylphenyl)-1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 46226492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).