3-methyl-1-pentan-2-yl-5-[3-(4-phenylphenyl)phenyl]-1,2,4-triazole

C26H27N3 — CID 140777418

IUPAC3-methyl-1-pentan-2-yl-5-[3-(4-phenylphenyl)phenyl]-1,2,4-triazole
SMILESCCCC(C)n1nc(C)nc1-c1cccc(-c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C26H27N3/c1-4-9-19(2)29-26(27-20(3)28-29)25-13-8-12-24(18-25)23-16-14-22(15-17-23)21-10-6-5-7-11-21/h5-8,10-19H,4,9H2,1-3H3
InChIKeyQWGJHTFCXVVOCP-UHFFFAOYSA-N
MW381.52 g/mol
LogP6.95
Rot. Bonds6

About 3-methyl-1-pentan-2-yl-5-[3-(4-phenylphenyl)phenyl]-1,2,4-triazole

3-methyl-1-pentan-2-yl-5-[3-(4-phenylphenyl)phenyl]-1,2,4-triazole (PubChem CID 140777418) has the molecular formula C26H27N3 and a molecular weight of 381.52 g/mol. Its IUPAC name is 3-methyl-1-pentan-2-yl-5-[3-(4-phenylphenyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-methyl-1-pentan-2-yl-5-[3-(4-phenylphenyl)phenyl]-1,2,4-triazole
PubChem CID140777418
Molecular FormulaC26H27N3
Molecular Weight381.52 g/mol
Exact Mass381.22
IUPAC Name3-methyl-1-pentan-2-yl-5-[3-(4-phenylphenyl)phenyl]-1,2,4-triazole
SMILESCCCC(C)n1nc(C)nc1-c1cccc(-c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C26H27N3/c1-4-9-19(2)29-26(27-20(3)28-29)25-13-8-12-24(18-25)23-16-14-22(15-17-23)21-10-6-5-7-11-21/h5-8,10-19H,4,9H2,1-3H3
InChIKeyQWGJHTFCXVVOCP-UHFFFAOYSA-N
XLogP6.95
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-pentan-2-yl-5-[3-(4-phenylphenyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-methyl-1-pentan-2-yl-5-[3-(4-phenylphenyl)phenyl]-1,2,4-triazole (CID 140777418) is 3-methyl-1-pentan-2-yl-5-[3-(4-phenylphenyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-methyl-1-pentan-2-yl-5-[3-(4-phenylphenyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-methyl-1-pentan-2-yl-5-[3-(4-phenylphenyl)phenyl]-1,2,4-triazole is CCCC(C)n1nc(C)nc1-c1cccc(-c2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of 3-methyl-1-pentan-2-yl-5-[3-(4-phenylphenyl)phenyl]-1,2,4-triazole?
The InChIKey is QWGJHTFCXVVOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3/c1-4-9-19(2)29-26(27-20(3)28-29)25-13-8-12-24(18-25)23-16-14-22(15-17-23)21-10-6-5-7-11-21/h5-8,10-19H,4,9H2,1-3H3.
What are the key properties of 3-methyl-1-pentan-2-yl-5-[3-(4-phenylphenyl)phenyl]-1,2,4-triazole?
3-methyl-1-pentan-2-yl-5-[3-(4-phenylphenyl)phenyl]-1,2,4-triazole has a molecular weight of 381.52 g/mol, XLogP of 6.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-pentan-2-yl-5-[3-(4-phenylphenyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 140777418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).