(3aS,6aS)-3-methyl-3a,5,6,6a-tetraphenylcyclopenta[d](413C)triazol-4-one

C30H23N3O — CID 11123124

IUPAC(3aS,6aS)-3-methyl-3a,5,6,6a-tetraphenylcyclopenta[d](413C)triazol-4-one
SMILESCN1N=N[C@@]2(c3ccccc3)C(c3ccccc3)=[13C](c3ccccc3)C(=O)[13C@@]12c1ccccc1
InChIInChI=1S/C30H23N3O/c1-33-30(25-20-12-5-13-21-25)28(34)26(22-14-6-2-7-15-22)27(23-16-8-3-9-17-23)29(30,31-32-33)24-18-10-4-11-19-24/h2-21H,1H3/t29-,30+/m0/s1/i26+1,30+1
InChIKeySSCJBOQYCLSSAZ-BZYBVHQCSA-N
MW443.52 g/mol
LogP6.28
Rot. Bonds4

About (3aS,6aS)-3-methyl-3a,5,6,6a-tetraphenylcyclopenta[d](413C)triazol-4-one

(3aS,6aS)-3-methyl-3a,5,6,6a-tetraphenylcyclopenta[d](413C)triazol-4-one (PubChem CID 11123124) has the molecular formula C30H23N3O and a molecular weight of 443.52 g/mol. Its IUPAC name is (3aS,6aS)-3-methyl-3a,5,6,6a-tetraphenylcyclopenta[d](413C)triazol-4-one.

Molecular Properties

Compound Name(3aS,6aS)-3-methyl-3a,5,6,6a-tetraphenylcyclopenta[d](413C)triazol-4-one
PubChem CID11123124
Molecular FormulaC30H23N3O
Molecular Weight443.52 g/mol
Exact Mass443.19
IUPAC Name(3aS,6aS)-3-methyl-3a,5,6,6a-tetraphenylcyclopenta[d](413C)triazol-4-one
SMILESCN1N=N[C@@]2(c3ccccc3)C(c3ccccc3)=[13C](c3ccccc3)C(=O)[13C@@]12c1ccccc1
InChIInChI=1S/C30H23N3O/c1-33-30(25-20-12-5-13-21-25)28(34)26(22-14-6-2-7-15-22)27(23-16-8-3-9-17-23)29(30,31-32-33)24-18-10-4-11-19-24/h2-21H,1H3/t29-,30+/m0/s1/i26+1,30+1
InChIKeySSCJBOQYCLSSAZ-BZYBVHQCSA-N
XLogP6.28
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.52
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3-methyl-3a,5,6,6a-tetraphenylcyclopenta[d](413C)triazol-4-one?
The IUPAC name of (3aS,6aS)-3-methyl-3a,5,6,6a-tetraphenylcyclopenta[d](413C)triazol-4-one (CID 11123124) is (3aS,6aS)-3-methyl-3a,5,6,6a-tetraphenylcyclopenta[d](413C)triazol-4-one.
What is the SMILES notation for (3aS,6aS)-3-methyl-3a,5,6,6a-tetraphenylcyclopenta[d](413C)triazol-4-one?
The canonical SMILES for (3aS,6aS)-3-methyl-3a,5,6,6a-tetraphenylcyclopenta[d](413C)triazol-4-one is CN1N=N[C@@]2(c3ccccc3)C(c3ccccc3)=[13C](c3ccccc3)C(=O)[13C@@]12c1ccccc1.
What is the InChIKey of (3aS,6aS)-3-methyl-3a,5,6,6a-tetraphenylcyclopenta[d](413C)triazol-4-one?
The InChIKey is SSCJBOQYCLSSAZ-BZYBVHQCSA-N. The full InChI is InChI=1S/C30H23N3O/c1-33-30(25-20-12-5-13-21-25)28(34)26(22-14-6-2-7-15-22)27(23-16-8-3-9-17-23)29(30,31-32-33)24-18-10-4-11-19-24/h2-21H,1H3/t29-,30+/m0/s1/i26+1,30+1.
What are the key properties of (3aS,6aS)-3-methyl-3a,5,6,6a-tetraphenylcyclopenta[d](413C)triazol-4-one?
(3aS,6aS)-3-methyl-3a,5,6,6a-tetraphenylcyclopenta[d](413C)triazol-4-one has a molecular weight of 443.52 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3-methyl-3a,5,6,6a-tetraphenylcyclopenta[d](413C)triazol-4-one is sourced from PubChem (CID 11123124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).