5-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-dihydropyrazol-3-one

C18H14ClN5OS — CID 6967587

IUPAC5-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-dihydropyrazol-3-one
SMILESO=c1cc(CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)[nH][nH]1
InChIInChI=1S/C18H14ClN5OS/c19-13-8-6-12(7-9-13)17-22-23-18(24(17)15-4-2-1-3-5-15)26-11-14-10-16(25)21-20-14/h1-10H,11H2,(H2,20,21,25)
InChIKeyVCNVFSQGWAWFND-UHFFFAOYSA-N
MW383.86 g/mol
LogP3.90
Rot. Bonds5

About 5-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-dihydropyrazol-3-one

5-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-dihydropyrazol-3-one (PubChem CID 6967587) has the molecular formula C18H14ClN5OS and a molecular weight of 383.86 g/mol. Its IUPAC name is 5-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-dihydropyrazol-3-one
PubChem CID6967587
Molecular FormulaC18H14ClN5OS
Molecular Weight383.86 g/mol
Exact Mass383.06
IUPAC Name5-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-dihydropyrazol-3-one
SMILESO=c1cc(CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)[nH][nH]1
InChIInChI=1S/C18H14ClN5OS/c19-13-8-6-12(7-9-13)17-22-23-18(24(17)15-4-2-1-3-5-15)26-11-14-10-16(25)21-20-14/h1-10H,11H2,(H2,20,21,25)
InChIKeyVCNVFSQGWAWFND-UHFFFAOYSA-N
XLogP3.90
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.86
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-dihydropyrazol-3-one with MolForge

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Related Compounds

3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 2047264
7-chloro-2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 60605241
3-(4-chlorophenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole
CID 47003671
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole
CID 52729529
4-(4-chlorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 126111948
3-(4-chlorophenyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole
CID 7169015
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazole
CID 126090844
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 3166788
3-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole
CID 126100704
3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 126111221
3-[(2,4-difluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 7207040
N-[2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 16568916

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-dihydropyrazol-3-one (CID 6967587) is 5-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-dihydropyrazol-3-one is O=c1cc(CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)[nH][nH]1.
What is the InChIKey of 5-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-dihydropyrazol-3-one?
The InChIKey is VCNVFSQGWAWFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5OS/c19-13-8-6-12(7-9-13)17-22-23-18(24(17)15-4-2-1-3-5-15)26-11-14-10-16(25)21-20-14/h1-10H,11H2,(H2,20,21,25).
What are the key properties of 5-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-dihydropyrazol-3-one?
5-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-dihydropyrazol-3-one has a molecular weight of 383.86 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 6967587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).