(8aR)-6-(4-methoxyphenyl)-1-(4-nitrophenyl)-3,8,8a-triphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine

C35H28N6O3 — CID 14868171

IUPAC(8aR)-6-(4-methoxyphenyl)-1-(4-nitrophenyl)-3,8,8a-triphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine
SMILESCOc1ccc(N2CN3C(c4ccccc4)=NN(c4ccc([N+](=O)[O-])cc4)[C@]3(c3ccccc3)C(c3ccccc3)=N2)cc1
InChIInChI=1S/C35H28N6O3/c1-44-32-23-21-29(22-24-32)39-25-38-34(27-13-7-3-8-14-27)37-40(30-17-19-31(20-18-30)41(42)43)35(38,28-15-9-4-10-16-28)33(36-39)26-11-5-2-6-12-26/h2-24H,25H2,1H3/t35-/m1/s1
InChIKeyDMHPJIPYXQJIEP-PGUFJCEWSA-N
MW580.65 g/mol
LogP6.82
Rot. Bonds7

About (8aR)-6-(4-methoxyphenyl)-1-(4-nitrophenyl)-3,8,8a-triphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine

(8aR)-6-(4-methoxyphenyl)-1-(4-nitrophenyl)-3,8,8a-triphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine (PubChem CID 14868171) has the molecular formula C35H28N6O3 and a molecular weight of 580.65 g/mol. Its IUPAC name is (8aR)-6-(4-methoxyphenyl)-1-(4-nitrophenyl)-3,8,8a-triphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine.

Molecular Properties

Compound Name(8aR)-6-(4-methoxyphenyl)-1-(4-nitrophenyl)-3,8,8a-triphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine
PubChem CID14868171
Molecular FormulaC35H28N6O3
Molecular Weight580.65 g/mol
Exact Mass580.22
IUPAC Name(8aR)-6-(4-methoxyphenyl)-1-(4-nitrophenyl)-3,8,8a-triphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine
SMILESCOc1ccc(N2CN3C(c4ccccc4)=NN(c4ccc([N+](=O)[O-])cc4)[C@]3(c3ccccc3)C(c3ccccc3)=N2)cc1
InChIInChI=1S/C35H28N6O3/c1-44-32-23-21-29(22-24-32)39-25-38-34(27-13-7-3-8-14-27)37-40(30-17-19-31(20-18-30)41(42)43)35(38,28-15-9-4-10-16-28)33(36-39)26-11-5-2-6-12-26/h2-24H,25H2,1H3/t35-/m1/s1
InChIKeyDMHPJIPYXQJIEP-PGUFJCEWSA-N
XLogP6.82
TPSA86.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.65
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8aR)-6-(4-methoxyphenyl)-1-(4-nitrophenyl)-3,8,8a-triphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine?
The IUPAC name of (8aR)-6-(4-methoxyphenyl)-1-(4-nitrophenyl)-3,8,8a-triphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine (CID 14868171) is (8aR)-6-(4-methoxyphenyl)-1-(4-nitrophenyl)-3,8,8a-triphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine.
What is the SMILES notation for (8aR)-6-(4-methoxyphenyl)-1-(4-nitrophenyl)-3,8,8a-triphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine?
The canonical SMILES for (8aR)-6-(4-methoxyphenyl)-1-(4-nitrophenyl)-3,8,8a-triphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine is COc1ccc(N2CN3C(c4ccccc4)=NN(c4ccc([N+](=O)[O-])cc4)[C@]3(c3ccccc3)C(c3ccccc3)=N2)cc1.
What is the InChIKey of (8aR)-6-(4-methoxyphenyl)-1-(4-nitrophenyl)-3,8,8a-triphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine?
The InChIKey is DMHPJIPYXQJIEP-PGUFJCEWSA-N. The full InChI is InChI=1S/C35H28N6O3/c1-44-32-23-21-29(22-24-32)39-25-38-34(27-13-7-3-8-14-27)37-40(30-17-19-31(20-18-30)41(42)43)35(38,28-15-9-4-10-16-28)33(36-39)26-11-5-2-6-12-26/h2-24H,25H2,1H3/t35-/m1/s1.
What are the key properties of (8aR)-6-(4-methoxyphenyl)-1-(4-nitrophenyl)-3,8,8a-triphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine?
(8aR)-6-(4-methoxyphenyl)-1-(4-nitrophenyl)-3,8,8a-triphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine has a molecular weight of 580.65 g/mol, XLogP of 6.82, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-6-(4-methoxyphenyl)-1-(4-nitrophenyl)-3,8,8a-triphenyl-5H-[1,2,4]triazolo[4,3-d][1,2,4]triazine is sourced from PubChem (CID 14868171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).