(3aS,6aR)-3-(3-chloro-4-methylphenyl)-5-(2,3-dihydro-1H-inden-5-yl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C20H17ClN4O2 — CID 98369190

IUPAC(3aS,6aR)-3-(3-chloro-4-methylphenyl)-5-(2,3-dihydro-1H-inden-5-yl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCc1ccc(N2N=N[C@H]3C(=O)N(c4ccc5c(c4)CCC5)C(=O)[C@H]32)cc1Cl
InChIInChI=1S/C20H17ClN4O2/c1-11-5-7-15(10-16(11)21)25-18-17(22-23-25)19(26)24(20(18)27)14-8-6-12-3-2-4-13(12)9-14/h5-10,17-18H,2-4H2,1H3/t17-,18+/m1/s1
InChIKeyNSTJIJWDJGNOQC-MSOLQXFVSA-N
MW380.84 g/mol
LogP3.63
Rot. Bonds2

About (3aS,6aR)-3-(3-chloro-4-methylphenyl)-5-(2,3-dihydro-1H-inden-5-yl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

(3aS,6aR)-3-(3-chloro-4-methylphenyl)-5-(2,3-dihydro-1H-inden-5-yl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98369190) has the molecular formula C20H17ClN4O2 and a molecular weight of 380.84 g/mol. Its IUPAC name is (3aS,6aR)-3-(3-chloro-4-methylphenyl)-5-(2,3-dihydro-1H-inden-5-yl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-3-(3-chloro-4-methylphenyl)-5-(2,3-dihydro-1H-inden-5-yl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID98369190
Molecular FormulaC20H17ClN4O2
Molecular Weight380.84 g/mol
Exact Mass380.10
IUPAC Name(3aS,6aR)-3-(3-chloro-4-methylphenyl)-5-(2,3-dihydro-1H-inden-5-yl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCc1ccc(N2N=N[C@H]3C(=O)N(c4ccc5c(c4)CCC5)C(=O)[C@H]32)cc1Cl
InChIInChI=1S/C20H17ClN4O2/c1-11-5-7-15(10-16(11)21)25-18-17(22-23-25)19(26)24(20(18)27)14-8-6-12-3-2-4-13(12)9-14/h5-10,17-18H,2-4H2,1H3/t17-,18+/m1/s1
InChIKeyNSTJIJWDJGNOQC-MSOLQXFVSA-N
XLogP3.63
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 53.63
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

(3aR,6aR)-3-(3-chlorophenyl)-5-(2,3-dihydro-1H-inden-5-yl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 92880017
3-(3-chloro-4-methylphenyl)-5-(3,4-difluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 46377187
(3aS,6aS)-3-(3-chloro-4-methylphenyl)-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369183
(3aR,6aR)-5-(2,3-dihydro-1H-inden-5-yl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 92880013
(3aR,6aR)-5-(3-chloro-4-methylphenyl)-3-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 51661678
(3aR,6aS)-5-(3-chloro-4-methylphenyl)-3-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369201
(3aR,6aS)-3,5-bis(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369346
(3aS,6aS)-3-(4-chlorophenyl)-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98185737
(3aS,6aS)-5-(3-chlorophenyl)-3-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98185764
(3aR,6aS)-5-(3-chlorophenyl)-3-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98185763
(3aS,6aR)-5-(3,4-dimethoxyphenyl)-3-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369464
(3aS,6aR)-3-(4-bromo-3-methylphenyl)-5-(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369214

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-(3-chloro-4-methylphenyl)-5-(2,3-dihydro-1H-inden-5-yl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of (3aS,6aR)-3-(3-chloro-4-methylphenyl)-5-(2,3-dihydro-1H-inden-5-yl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98369190) is (3aS,6aR)-3-(3-chloro-4-methylphenyl)-5-(2,3-dihydro-1H-inden-5-yl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-3-(3-chloro-4-methylphenyl)-5-(2,3-dihydro-1H-inden-5-yl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for (3aS,6aR)-3-(3-chloro-4-methylphenyl)-5-(2,3-dihydro-1H-inden-5-yl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is Cc1ccc(N2N=N[C@H]3C(=O)N(c4ccc5c(c4)CCC5)C(=O)[C@H]32)cc1Cl.
What is the InChIKey of (3aS,6aR)-3-(3-chloro-4-methylphenyl)-5-(2,3-dihydro-1H-inden-5-yl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is NSTJIJWDJGNOQC-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H17ClN4O2/c1-11-5-7-15(10-16(11)21)25-18-17(22-23-25)19(26)24(20(18)27)14-8-6-12-3-2-4-13(12)9-14/h5-10,17-18H,2-4H2,1H3/t17-,18+/m1/s1.
What are the key properties of (3aS,6aR)-3-(3-chloro-4-methylphenyl)-5-(2,3-dihydro-1H-inden-5-yl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
(3aS,6aR)-3-(3-chloro-4-methylphenyl)-5-(2,3-dihydro-1H-inden-5-yl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 380.84 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-(3-chloro-4-methylphenyl)-5-(2,3-dihydro-1H-inden-5-yl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98369190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).