3-[[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N,N-dipropylaniline

C28H36N6O — CID 135231473

IUPAC3-[[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N,N-dipropylaniline
SMILESCCCN(CCC)c1cccc(Cn2nc(-c3nnc(-c4ccc(C(C)(C)C)cc4)o3)nc2C)c1
InChIInChI=1S/C28H36N6O/c1-7-16-33(17-8-2)24-11-9-10-21(18-24)19-34-20(3)29-25(32-34)27-31-30-26(35-27)22-12-14-23(15-13-22)28(4,5)6/h9-15,18H,7-8,16-17,19H2,1-6H3
InChIKeyOYHZFKZHTPQSJX-UHFFFAOYSA-N
MW472.64 g/mol
LogP6.28
Rot. Bonds9

About 3-[[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N,N-dipropylaniline

3-[[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N,N-dipropylaniline (PubChem CID 135231473) has the molecular formula C28H36N6O and a molecular weight of 472.64 g/mol. Its IUPAC name is 3-[[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N,N-dipropylaniline.

Molecular Properties

Compound Name3-[[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N,N-dipropylaniline
PubChem CID135231473
Molecular FormulaC28H36N6O
Molecular Weight472.64 g/mol
Exact Mass472.30
IUPAC Name3-[[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N,N-dipropylaniline
SMILESCCCN(CCC)c1cccc(Cn2nc(-c3nnc(-c4ccc(C(C)(C)C)cc4)o3)nc2C)c1
InChIInChI=1S/C28H36N6O/c1-7-16-33(17-8-2)24-11-9-10-21(18-24)19-34-20(3)29-25(32-34)27-31-30-26(35-27)22-12-14-23(15-13-22)28(4,5)6/h9-15,18H,7-8,16-17,19H2,1-6H3
InChIKeyOYHZFKZHTPQSJX-UHFFFAOYSA-N
XLogP6.28
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.64
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N,N-dipropylaniline?
The IUPAC name of 3-[[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N,N-dipropylaniline (CID 135231473) is 3-[[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N,N-dipropylaniline.
What is the SMILES notation for 3-[[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N,N-dipropylaniline?
The canonical SMILES for 3-[[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N,N-dipropylaniline is CCCN(CCC)c1cccc(Cn2nc(-c3nnc(-c4ccc(C(C)(C)C)cc4)o3)nc2C)c1.
What is the InChIKey of 3-[[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N,N-dipropylaniline?
The InChIKey is OYHZFKZHTPQSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O/c1-7-16-33(17-8-2)24-11-9-10-21(18-24)19-34-20(3)29-25(32-34)27-31-30-26(35-27)22-12-14-23(15-13-22)28(4,5)6/h9-15,18H,7-8,16-17,19H2,1-6H3.
What are the key properties of 3-[[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N,N-dipropylaniline?
3-[[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N,N-dipropylaniline has a molecular weight of 472.64 g/mol, XLogP of 6.28, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N,N-dipropylaniline is sourced from PubChem (CID 135231473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).