1-[2-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methyl]-2-methylbutyl]-4-(4-methoxyphenyl)triazole

C28H36N6O — CID 129192045

IUPAC1-[2-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methyl]-2-methylbutyl]-4-(4-methoxyphenyl)triazole
SMILESCCC(C)(Cc1ccc(Cn2cc(C(C)(C)C)nn2)cc1)Cn1cc(-c2ccc(OC)cc2)nn1
InChIInChI=1S/C28H36N6O/c1-7-28(5,20-34-18-25(29-31-34)23-12-14-24(35-6)15-13-23)16-21-8-10-22(11-9-21)17-33-19-26(30-32-33)27(2,3)4/h8-15,18-19H,7,16-17,20H2,1-6H3
InChIKeyVZCKGAPCKPIKMV-UHFFFAOYSA-N
MW472.64 g/mol
LogP5.55
Rot. Bonds9

About 1-[2-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methyl]-2-methylbutyl]-4-(4-methoxyphenyl)triazole

1-[2-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methyl]-2-methylbutyl]-4-(4-methoxyphenyl)triazole (PubChem CID 129192045) has the molecular formula C28H36N6O and a molecular weight of 472.64 g/mol. Its IUPAC name is 1-[2-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methyl]-2-methylbutyl]-4-(4-methoxyphenyl)triazole.

Molecular Properties

Compound Name1-[2-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methyl]-2-methylbutyl]-4-(4-methoxyphenyl)triazole
PubChem CID129192045
Molecular FormulaC28H36N6O
Molecular Weight472.64 g/mol
Exact Mass472.30
IUPAC Name1-[2-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methyl]-2-methylbutyl]-4-(4-methoxyphenyl)triazole
SMILESCCC(C)(Cc1ccc(Cn2cc(C(C)(C)C)nn2)cc1)Cn1cc(-c2ccc(OC)cc2)nn1
InChIInChI=1S/C28H36N6O/c1-7-28(5,20-34-18-25(29-31-34)23-12-14-24(35-6)15-13-23)16-21-8-10-22(11-9-21)17-33-19-26(30-32-33)27(2,3)4/h8-15,18-19H,7,16-17,20H2,1-6H3
InChIKeyVZCKGAPCKPIKMV-UHFFFAOYSA-N
XLogP5.55
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.64
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methyl]-2-methylbutyl]-4-(4-methoxyphenyl)triazole?
The IUPAC name of 1-[2-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methyl]-2-methylbutyl]-4-(4-methoxyphenyl)triazole (CID 129192045) is 1-[2-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methyl]-2-methylbutyl]-4-(4-methoxyphenyl)triazole.
What is the SMILES notation for 1-[2-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methyl]-2-methylbutyl]-4-(4-methoxyphenyl)triazole?
The canonical SMILES for 1-[2-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methyl]-2-methylbutyl]-4-(4-methoxyphenyl)triazole is CCC(C)(Cc1ccc(Cn2cc(C(C)(C)C)nn2)cc1)Cn1cc(-c2ccc(OC)cc2)nn1.
What is the InChIKey of 1-[2-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methyl]-2-methylbutyl]-4-(4-methoxyphenyl)triazole?
The InChIKey is VZCKGAPCKPIKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O/c1-7-28(5,20-34-18-25(29-31-34)23-12-14-24(35-6)15-13-23)16-21-8-10-22(11-9-21)17-33-19-26(30-32-33)27(2,3)4/h8-15,18-19H,7,16-17,20H2,1-6H3.
What are the key properties of 1-[2-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methyl]-2-methylbutyl]-4-(4-methoxyphenyl)triazole?
1-[2-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methyl]-2-methylbutyl]-4-(4-methoxyphenyl)triazole has a molecular weight of 472.64 g/mol, XLogP of 5.55, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methyl]-2-methylbutyl]-4-(4-methoxyphenyl)triazole is sourced from PubChem (CID 129192045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).