(3aS,6aR)-5-(2-chlorophenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C19H17ClN4O2 — CID 98208426

IUPAC(3aS,6aR)-5-(2-chlorophenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCCc1ccc(CN2N=N[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]32)cc1
InChIInChI=1S/C19H17ClN4O2/c1-2-12-7-9-13(10-8-12)11-23-17-16(21-22-23)18(25)24(19(17)26)15-6-4-3-5-14(15)20/h3-10,16-17H,2,11H2,1H3/t16-,17+/m1/s1
InChIKeyNLNJMUKTCZLHSO-SJORKVTESA-N
MW368.82 g/mol
LogP3.40
Rot. Bonds4

About (3aS,6aR)-5-(2-chlorophenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

(3aS,6aR)-5-(2-chlorophenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98208426) has the molecular formula C19H17ClN4O2 and a molecular weight of 368.82 g/mol. Its IUPAC name is (3aS,6aR)-5-(2-chlorophenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-5-(2-chlorophenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID98208426
Molecular FormulaC19H17ClN4O2
Molecular Weight368.82 g/mol
Exact Mass368.10
IUPAC Name(3aS,6aR)-5-(2-chlorophenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCCc1ccc(CN2N=N[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]32)cc1
InChIInChI=1S/C19H17ClN4O2/c1-2-12-7-9-13(10-8-12)11-23-17-16(21-22-23)18(25)24(19(17)26)15-6-4-3-5-14(15)20/h3-10,16-17H,2,11H2,1H3/t16-,17+/m1/s1
InChIKeyNLNJMUKTCZLHSO-SJORKVTESA-N
XLogP3.40
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6aR)-5-(2-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245869
(3aS,6aS)-5-(2-chlorophenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7246062
(3aS,6aS)-5-(3,4-dimethylphenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245928
(3aS,6aS)-5-(3,4-difluorophenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98208297
(3aR,6aR)-3-benzyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245597
(3aR,6aS)-5-(4-chlorophenyl)-3-[(2-chlorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245808
(3aS,6aS)-3-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245829
3-[(2-chlorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 18591033
(3aS,6aS)-5-(4-ethylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98208362
(3aS,6aR)-3-benzyl-5-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98208172
(3aS,6aS)-3-benzyl-5-(3-chloro-4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7246021
3-benzyl-5-(3,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 20855451

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(2-chlorophenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of (3aS,6aR)-5-(2-chlorophenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98208426) is (3aS,6aR)-5-(2-chlorophenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-5-(2-chlorophenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for (3aS,6aR)-5-(2-chlorophenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is CCc1ccc(CN2N=N[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]32)cc1.
What is the InChIKey of (3aS,6aR)-5-(2-chlorophenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is NLNJMUKTCZLHSO-SJORKVTESA-N. The full InChI is InChI=1S/C19H17ClN4O2/c1-2-12-7-9-13(10-8-12)11-23-17-16(21-22-23)18(25)24(19(17)26)15-6-4-3-5-14(15)20/h3-10,16-17H,2,11H2,1H3/t16-,17+/m1/s1.
What are the key properties of (3aS,6aR)-5-(2-chlorophenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
(3aS,6aR)-5-(2-chlorophenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 368.82 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(2-chlorophenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98208426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).