4-benzyl-5-(4-chlorophenyl)-2-[[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-1,2,4-triazole-3-thione

C23H25ClN4O2S2 — CID 26016691

IUPAC4-benzyl-5-(4-chlorophenyl)-2-[[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-1,2,4-triazole-3-thione
SMILESO=S1(=O)CC[C@H](N(Cn2nc(-c3ccc(Cl)cc3)n(Cc3ccccc3)c2=S)C2CC2)C1
InChIInChI=1S/C23H25ClN4O2S2/c24-19-8-6-18(7-9-19)22-25-28(23(31)26(22)14-17-4-2-1-3-5-17)16-27(20-10-11-20)21-12-13-32(29,30)15-21/h1-9,20-21H,10-16H2/t21-/m0/s1
InChIKeyPPGXBSFPHDDTMF-NRFANRHFSA-N
MW489.07 g/mol
LogP4.39
Rot. Bonds7

About 4-benzyl-5-(4-chlorophenyl)-2-[[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-1,2,4-triazole-3-thione

4-benzyl-5-(4-chlorophenyl)-2-[[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-1,2,4-triazole-3-thione (PubChem CID 26016691) has the molecular formula C23H25ClN4O2S2 and a molecular weight of 489.07 g/mol. Its IUPAC name is 4-benzyl-5-(4-chlorophenyl)-2-[[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-benzyl-5-(4-chlorophenyl)-2-[[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-1,2,4-triazole-3-thione
PubChem CID26016691
Molecular FormulaC23H25ClN4O2S2
Molecular Weight489.07 g/mol
Exact Mass488.11
IUPAC Name4-benzyl-5-(4-chlorophenyl)-2-[[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-1,2,4-triazole-3-thione
SMILESO=S1(=O)CC[C@H](N(Cn2nc(-c3ccc(Cl)cc3)n(Cc3ccccc3)c2=S)C2CC2)C1
InChIInChI=1S/C23H25ClN4O2S2/c24-19-8-6-18(7-9-19)22-25-28(23(31)26(22)14-17-4-2-1-3-5-17)16-27(20-10-11-20)21-12-13-32(29,30)15-21/h1-9,20-21H,10-16H2/t21-/m0/s1
InChIKeyPPGXBSFPHDDTMF-NRFANRHFSA-N
XLogP4.39
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.07
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-(4-chlorophenyl)-2-[[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 4-benzyl-5-(4-chlorophenyl)-2-[[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-1,2,4-triazole-3-thione (CID 26016691) is 4-benzyl-5-(4-chlorophenyl)-2-[[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-benzyl-5-(4-chlorophenyl)-2-[[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 4-benzyl-5-(4-chlorophenyl)-2-[[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-1,2,4-triazole-3-thione is O=S1(=O)CC[C@H](N(Cn2nc(-c3ccc(Cl)cc3)n(Cc3ccccc3)c2=S)C2CC2)C1.
What is the InChIKey of 4-benzyl-5-(4-chlorophenyl)-2-[[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-1,2,4-triazole-3-thione?
The InChIKey is PPGXBSFPHDDTMF-NRFANRHFSA-N. The full InChI is InChI=1S/C23H25ClN4O2S2/c24-19-8-6-18(7-9-19)22-25-28(23(31)26(22)14-17-4-2-1-3-5-17)16-27(20-10-11-20)21-12-13-32(29,30)15-21/h1-9,20-21H,10-16H2/t21-/m0/s1.
What are the key properties of 4-benzyl-5-(4-chlorophenyl)-2-[[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-1,2,4-triazole-3-thione?
4-benzyl-5-(4-chlorophenyl)-2-[[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-1,2,4-triazole-3-thione has a molecular weight of 489.07 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-(4-chlorophenyl)-2-[[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 26016691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).