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

C19H17ClN4O2 — CID 7245918

IUPAC(3aR,6aR)-3-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCc1ccc(N2C(=O)[C@@H]3N=NN(Cc4ccc(Cl)cc4)[C@H]3C2=O)cc1C
InChIInChI=1S/C19H17ClN4O2/c1-11-3-8-15(9-12(11)2)24-18(25)16-17(19(24)26)23(22-21-16)10-13-4-6-14(20)7-5-13/h3-9,16-17H,10H2,1-2H3/t16-,17-/m1/s1
InChIKeyMQGRSFUEDJQDNX-IAGOWNOFSA-N
MW368.82 g/mol
LogP3.45
Rot. Bonds3

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

(3aR,6aR)-3-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 7245918) has the molecular formula C19H17ClN4O2 and a molecular weight of 368.82 g/mol. Its IUPAC name is (3aR,6aR)-3-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aR)-3-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID7245918
Molecular FormulaC19H17ClN4O2
Molecular Weight368.82 g/mol
Exact Mass368.10
IUPAC Name(3aR,6aR)-3-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCc1ccc(N2C(=O)[C@@H]3N=NN(Cc4ccc(Cl)cc4)[C@H]3C2=O)cc1C
InChIInChI=1S/C19H17ClN4O2/c1-11-3-8-15(9-12(11)2)24-18(25)16-17(19(24)26)23(22-21-16)10-13-4-6-14(20)7-5-13/h3-9,16-17H,10H2,1-2H3/t16-,17-/m1/s1
InChIKeyMQGRSFUEDJQDNX-IAGOWNOFSA-N
XLogP3.45
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,6aR)-3-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,6aS)-5-(3,4-dimethylphenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245928
5-(4-chlorophenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 18591016
(3aR,6aR)-3-benzyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245597
(3aS,6aS)-5-(3,4-difluorophenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98208297
(3aR,6aR)-5-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 92734537
(3aR,6aS)-5-(3,4-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98208293
2-[(3aR,6aR)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 7245386
(3aS,6aS)-3-benzyl-5-(3-chloro-4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7246021
(3aS,6aR)-3-[(3-chlorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98175915
(3aR,6aS)-3-[(3-chlorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 51426668
(3aR,6aR)-5-(3-chlorophenyl)-3-[(2,4,6-trimethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98176014
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 (3aR,6aR)-3-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of (3aR,6aR)-3-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 7245918) is (3aR,6aR)-3-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for (3aR,6aR)-3-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for (3aR,6aR)-3-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is Cc1ccc(N2C(=O)[C@@H]3N=NN(Cc4ccc(Cl)cc4)[C@H]3C2=O)cc1C.
What is the InChIKey of (3aR,6aR)-3-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is MQGRSFUEDJQDNX-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H17ClN4O2/c1-11-3-8-15(9-12(11)2)24-18(25)16-17(19(24)26)23(22-21-16)10-13-4-6-14(20)7-5-13/h3-9,16-17H,10H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of (3aR,6aR)-3-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
(3aR,6aR)-3-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 368.82 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 7245918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).