3-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-2,5-diphenyl-3H-1,2,4-triazole

C28H23N3O2 — CID 4604368

IUPAC3-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-2,5-diphenyl-3H-1,2,4-triazole
SMILESCc1ccc(N2C(c3ccccc3)=NN(c3ccccc3)C2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C28H23N3O2/c1-20-12-15-23(16-13-20)30-27(21-8-4-2-5-9-21)29-31(24-10-6-3-7-11-24)28(30)22-14-17-25-26(18-22)33-19-32-25/h2-18,28H,19H2,1H3
InChIKeyRTUZCMYYJFBOFL-UHFFFAOYSA-N
MW433.51 g/mol
LogP6.11
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-2,5-diphenyl-3H-1,2,4-triazole

3-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-2,5-diphenyl-3H-1,2,4-triazole (PubChem CID 4604368) has the molecular formula C28H23N3O2 and a molecular weight of 433.51 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-2,5-diphenyl-3H-1,2,4-triazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-2,5-diphenyl-3H-1,2,4-triazole
PubChem CID4604368
Molecular FormulaC28H23N3O2
Molecular Weight433.51 g/mol
Exact Mass433.18
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-2,5-diphenyl-3H-1,2,4-triazole
SMILESCc1ccc(N2C(c3ccccc3)=NN(c3ccccc3)C2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C28H23N3O2/c1-20-12-15-23(16-13-20)30-27(21-8-4-2-5-9-21)29-31(24-10-6-3-7-11-24)28(30)22-14-17-25-26(18-22)33-19-32-25/h2-18,28H,19H2,1H3
InChIKeyRTUZCMYYJFBOFL-UHFFFAOYSA-N
XLogP6.11
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-2,5-diphenyl-3H-1,2,4-triazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-2,5-diphenyl-3H-1,2,4-triazole (CID 4604368) is 3-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-2,5-diphenyl-3H-1,2,4-triazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-2,5-diphenyl-3H-1,2,4-triazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-2,5-diphenyl-3H-1,2,4-triazole is Cc1ccc(N2C(c3ccccc3)=NN(c3ccccc3)C2c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-2,5-diphenyl-3H-1,2,4-triazole?
The InChIKey is RTUZCMYYJFBOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O2/c1-20-12-15-23(16-13-20)30-27(21-8-4-2-5-9-21)29-31(24-10-6-3-7-11-24)28(30)22-14-17-25-26(18-22)33-19-32-25/h2-18,28H,19H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-2,5-diphenyl-3H-1,2,4-triazole?
3-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-2,5-diphenyl-3H-1,2,4-triazole has a molecular weight of 433.51 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-2,5-diphenyl-3H-1,2,4-triazole is sourced from PubChem (CID 4604368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).