4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-pyrrolidin-1-ylphenyl]-1H-1,2,4-triazole-5-thione

C19H16ClF3N4O2S2 — CID 139507403

IUPAC4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-pyrrolidin-1-ylphenyl]-1H-1,2,4-triazole-5-thione
SMILESO=S(=O)(c1ccc(-n2cn[nH]c2=S)c(N2CCCC2)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H16ClF3N4O2S2/c20-15-5-3-12(9-14(15)19(21,22)23)31(28,29)13-4-6-16(27-11-24-25-18(27)30)17(10-13)26-7-1-2-8-26/h3-6,9-11H,1-2,7-8H2,(H,25,30)
InChIKeyNVUMIZYTPVJJFQ-UHFFFAOYSA-N
MW488.94 g/mol
LogP5.04
Rot. Bonds4

About 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-pyrrolidin-1-ylphenyl]-1H-1,2,4-triazole-5-thione

4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-pyrrolidin-1-ylphenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 139507403) has the molecular formula C19H16ClF3N4O2S2 and a molecular weight of 488.94 g/mol. Its IUPAC name is 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-pyrrolidin-1-ylphenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-pyrrolidin-1-ylphenyl]-1H-1,2,4-triazole-5-thione
PubChem CID139507403
Molecular FormulaC19H16ClF3N4O2S2
Molecular Weight488.94 g/mol
Exact Mass488.04
IUPAC Name4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-pyrrolidin-1-ylphenyl]-1H-1,2,4-triazole-5-thione
SMILESO=S(=O)(c1ccc(-n2cn[nH]c2=S)c(N2CCCC2)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H16ClF3N4O2S2/c20-15-5-3-12(9-14(15)19(21,22)23)31(28,29)13-4-6-16(27-11-24-25-18(27)30)17(10-13)26-7-1-2-8-26/h3-6,9-11H,1-2,7-8H2,(H,25,30)
InChIKeyNVUMIZYTPVJJFQ-UHFFFAOYSA-N
XLogP5.04
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.94
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-pyrrolidin-1-ylphenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-pyrrolidin-1-ylphenyl]-1H-1,2,4-triazole-5-thione (CID 139507403) is 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-pyrrolidin-1-ylphenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-pyrrolidin-1-ylphenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-pyrrolidin-1-ylphenyl]-1H-1,2,4-triazole-5-thione is O=S(=O)(c1ccc(-n2cn[nH]c2=S)c(N2CCCC2)c1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-pyrrolidin-1-ylphenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is NVUMIZYTPVJJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4O2S2/c20-15-5-3-12(9-14(15)19(21,22)23)31(28,29)13-4-6-16(27-11-24-25-18(27)30)17(10-13)26-7-1-2-8-26/h3-6,9-11H,1-2,7-8H2,(H,25,30).
What are the key properties of 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-pyrrolidin-1-ylphenyl]-1H-1,2,4-triazole-5-thione?
4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-pyrrolidin-1-ylphenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 488.94 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-pyrrolidin-1-ylphenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 139507403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).