1-[(4-tert-butylphenyl)methyl]-4-(3,4,5-trimethoxyphenyl)triazole

C22H27N3O3 — CID 162657862

IUPAC1-[(4-tert-butylphenyl)methyl]-4-(3,4,5-trimethoxyphenyl)triazole
SMILESCOc1cc(-c2cn(Cc3ccc(C(C)(C)C)cc3)nn2)cc(OC)c1OC
InChIInChI=1S/C22H27N3O3/c1-22(2,3)17-9-7-15(8-10-17)13-25-14-18(23-24-25)16-11-19(26-4)21(28-6)20(12-16)27-5/h7-12,14H,13H2,1-6H3
InChIKeyOYNQKNFTAUGAKH-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.32
Rot. Bonds6

About 1-[(4-tert-butylphenyl)methyl]-4-(3,4,5-trimethoxyphenyl)triazole

1-[(4-tert-butylphenyl)methyl]-4-(3,4,5-trimethoxyphenyl)triazole (PubChem CID 162657862) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-4-(3,4,5-trimethoxyphenyl)triazole.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-4-(3,4,5-trimethoxyphenyl)triazole
PubChem CID162657862
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name1-[(4-tert-butylphenyl)methyl]-4-(3,4,5-trimethoxyphenyl)triazole
SMILESCOc1cc(-c2cn(Cc3ccc(C(C)(C)C)cc3)nn2)cc(OC)c1OC
InChIInChI=1S/C22H27N3O3/c1-22(2,3)17-9-7-15(8-10-17)13-25-14-18(23-24-25)16-11-19(26-4)21(28-6)20(12-16)27-5/h7-12,14H,13H2,1-6H3
InChIKeyOYNQKNFTAUGAKH-UHFFFAOYSA-N
XLogP4.32
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-4-(3,4,5-trimethoxyphenyl)triazole?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-4-(3,4,5-trimethoxyphenyl)triazole (CID 162657862) is 1-[(4-tert-butylphenyl)methyl]-4-(3,4,5-trimethoxyphenyl)triazole.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-4-(3,4,5-trimethoxyphenyl)triazole?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-4-(3,4,5-trimethoxyphenyl)triazole is COc1cc(-c2cn(Cc3ccc(C(C)(C)C)cc3)nn2)cc(OC)c1OC.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-4-(3,4,5-trimethoxyphenyl)triazole?
The InChIKey is OYNQKNFTAUGAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-22(2,3)17-9-7-15(8-10-17)13-25-14-18(23-24-25)16-11-19(26-4)21(28-6)20(12-16)27-5/h7-12,14H,13H2,1-6H3.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-4-(3,4,5-trimethoxyphenyl)triazole?
1-[(4-tert-butylphenyl)methyl]-4-(3,4,5-trimethoxyphenyl)triazole has a molecular weight of 381.48 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-4-(3,4,5-trimethoxyphenyl)triazole is sourced from PubChem (CID 162657862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).