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

C18H15ClN4O2 — CID 18591016

IUPAC5-(4-chlorophenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCc1cccc(CN2N=NC3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)c1
InChIInChI=1S/C18H15ClN4O2/c1-11-3-2-4-12(9-11)10-22-16-15(20-21-22)17(24)23(18(16)25)14-7-5-13(19)6-8-14/h2-9,15-16H,10H2,1H3
InChIKeyVDHSAYFUFQXKHT-UHFFFAOYSA-N
MW354.80 g/mol
LogP3.14
Rot. Bonds3

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

5-(4-chlorophenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 18591016) has the molecular formula C18H15ClN4O2 and a molecular weight of 354.80 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID18591016
Molecular FormulaC18H15ClN4O2
Molecular Weight354.80 g/mol
Exact Mass354.09
IUPAC Name5-(4-chlorophenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCc1cccc(CN2N=NC3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)c1
InChIInChI=1S/C18H15ClN4O2/c1-11-3-2-4-12(9-11)10-22-16-15(20-21-22)17(24)23(18(16)25)14-7-5-13(19)6-8-14/h2-9,15-16H,10H2,1H3
InChIKeyVDHSAYFUFQXKHT-UHFFFAOYSA-N
XLogP3.14
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.80
LogP ≤ 53.14
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 5-(4-chlorophenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of 5-(4-chlorophenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 18591016) is 5-(4-chlorophenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for 5-(4-chlorophenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for 5-(4-chlorophenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is Cc1cccc(CN2N=NC3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)c1.
What is the InChIKey of 5-(4-chlorophenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is VDHSAYFUFQXKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O2/c1-11-3-2-4-12(9-11)10-22-16-15(20-21-22)17(24)23(18(16)25)14-7-5-13(19)6-8-14/h2-9,15-16H,10H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
5-(4-chlorophenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 354.80 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 18591016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).