(3S)-1-(3-chloro-4-methylphenyl)-3-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrrolidine-2,5-dione

C20H17ClN4O2S — CID 1319629

IUPAC(3S)-1-(3-chloro-4-methylphenyl)-3-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrrolidine-2,5-dione
SMILESCc1cccc(-c2nc(S[C@H]3CC(=O)N(c4ccc(C)c(Cl)c4)C3=O)n[nH]2)c1
InChIInChI=1S/C20H17ClN4O2S/c1-11-4-3-5-13(8-11)18-22-20(24-23-18)28-16-10-17(26)25(19(16)27)14-7-6-12(2)15(21)9-14/h3-9,16H,10H2,1-2H3,(H,22,23,24)/t16-/m0/s1
InChIKeyOITNYEDBGATJQF-INIZCTEOSA-N
MW412.90 g/mol
LogP4.17
Rot. Bonds4

About (3S)-1-(3-chloro-4-methylphenyl)-3-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrrolidine-2,5-dione

(3S)-1-(3-chloro-4-methylphenyl)-3-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrrolidine-2,5-dione (PubChem CID 1319629) has the molecular formula C20H17ClN4O2S and a molecular weight of 412.90 g/mol. Its IUPAC name is (3S)-1-(3-chloro-4-methylphenyl)-3-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(3-chloro-4-methylphenyl)-3-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrrolidine-2,5-dione
PubChem CID1319629
Molecular FormulaC20H17ClN4O2S
Molecular Weight412.90 g/mol
Exact Mass412.08
IUPAC Name(3S)-1-(3-chloro-4-methylphenyl)-3-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrrolidine-2,5-dione
SMILESCc1cccc(-c2nc(S[C@H]3CC(=O)N(c4ccc(C)c(Cl)c4)C3=O)n[nH]2)c1
InChIInChI=1S/C20H17ClN4O2S/c1-11-4-3-5-13(8-11)18-22-20(24-23-18)28-16-10-17(26)25(19(16)27)14-7-6-12(2)15(21)9-14/h3-9,16H,10H2,1-2H3,(H,22,23,24)/t16-/m0/s1
InChIKeyOITNYEDBGATJQF-INIZCTEOSA-N
XLogP4.17
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.17
H-Bond Donors ≤ 51
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 (3S)-1-(3-chloro-4-methylphenyl)-3-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(3-chloro-4-methylphenyl)-3-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrrolidine-2,5-dione (CID 1319629) is (3S)-1-(3-chloro-4-methylphenyl)-3-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(3-chloro-4-methylphenyl)-3-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(3-chloro-4-methylphenyl)-3-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrrolidine-2,5-dione is Cc1cccc(-c2nc(S[C@H]3CC(=O)N(c4ccc(C)c(Cl)c4)C3=O)n[nH]2)c1.
What is the InChIKey of (3S)-1-(3-chloro-4-methylphenyl)-3-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrrolidine-2,5-dione?
The InChIKey is OITNYEDBGATJQF-INIZCTEOSA-N. The full InChI is InChI=1S/C20H17ClN4O2S/c1-11-4-3-5-13(8-11)18-22-20(24-23-18)28-16-10-17(26)25(19(16)27)14-7-6-12(2)15(21)9-14/h3-9,16H,10H2,1-2H3,(H,22,23,24)/t16-/m0/s1.
What are the key properties of (3S)-1-(3-chloro-4-methylphenyl)-3-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrrolidine-2,5-dione?
(3S)-1-(3-chloro-4-methylphenyl)-3-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrrolidine-2,5-dione has a molecular weight of 412.90 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-chloro-4-methylphenyl)-3-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 1319629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).