3-(3-chloro-4-methylphenyl)-5-(3,4-difluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C17H11ClF2N4O2 — CID 46377187

IUPAC3-(3-chloro-4-methylphenyl)-5-(3,4-difluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCc1ccc(N2N=NC3C(=O)N(c4ccc(F)c(F)c4)C(=O)C32)cc1Cl
InChIInChI=1S/C17H11ClF2N4O2/c1-8-2-3-10(6-11(8)18)24-15-14(21-22-24)16(25)23(17(15)26)9-4-5-12(19)13(20)7-9/h2-7,14-15H,1H3
InChIKeyJOFOQJBMQPTEID-UHFFFAOYSA-N
MW376.75 g/mol
LogP3.42
Rot. Bonds2

About 3-(3-chloro-4-methylphenyl)-5-(3,4-difluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

3-(3-chloro-4-methylphenyl)-5-(3,4-difluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 46377187) has the molecular formula C17H11ClF2N4O2 and a molecular weight of 376.75 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-5-(3,4-difluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-5-(3,4-difluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID46377187
Molecular FormulaC17H11ClF2N4O2
Molecular Weight376.75 g/mol
Exact Mass376.05
IUPAC Name3-(3-chloro-4-methylphenyl)-5-(3,4-difluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCc1ccc(N2N=NC3C(=O)N(c4ccc(F)c(F)c4)C(=O)C32)cc1Cl
InChIInChI=1S/C17H11ClF2N4O2/c1-8-2-3-10(6-11(8)18)24-15-14(21-22-24)16(25)23(17(15)26)9-4-5-12(19)13(20)7-9/h2-7,14-15H,1H3
InChIKeyJOFOQJBMQPTEID-UHFFFAOYSA-N
XLogP3.42
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.75
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-5-(3,4-difluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-5-(3,4-difluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 46377187) is 3-(3-chloro-4-methylphenyl)-5-(3,4-difluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-5-(3,4-difluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-5-(3,4-difluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is Cc1ccc(N2N=NC3C(=O)N(c4ccc(F)c(F)c4)C(=O)C32)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-5-(3,4-difluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is JOFOQJBMQPTEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF2N4O2/c1-8-2-3-10(6-11(8)18)24-15-14(21-22-24)16(25)23(17(15)26)9-4-5-12(19)13(20)7-9/h2-7,14-15H,1H3.
What are the key properties of 3-(3-chloro-4-methylphenyl)-5-(3,4-difluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
3-(3-chloro-4-methylphenyl)-5-(3,4-difluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 376.75 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-5-(3,4-difluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 46377187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).