4-phenyl-3-[4-(4-propan-2-ylpiperazin-1-yl)-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione

C25H25F3N6S — CID 44513977

IUPAC4-phenyl-3-[4-(4-propan-2-ylpiperazin-1-yl)-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)N1CCN(c2c(-c3n[nH]c(=S)n3-c3ccccc3)cnc3c(C(F)(F)F)cccc23)CC1
InChIInChI=1S/C25H25F3N6S/c1-16(2)32-11-13-33(14-12-32)22-18-9-6-10-20(25(26,27)28)21(18)29-15-19(22)23-30-31-24(35)34(23)17-7-4-3-5-8-17/h3-10,15-16H,11-14H2,1-2H3,(H,31,35)
InChIKeyMSLFNANTHMAWBR-UHFFFAOYSA-N
MW498.58 g/mol
LogP5.69
Rot. Bonds4

About 4-phenyl-3-[4-(4-propan-2-ylpiperazin-1-yl)-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione

4-phenyl-3-[4-(4-propan-2-ylpiperazin-1-yl)-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 44513977) has the molecular formula C25H25F3N6S and a molecular weight of 498.58 g/mol. Its IUPAC name is 4-phenyl-3-[4-(4-propan-2-ylpiperazin-1-yl)-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-phenyl-3-[4-(4-propan-2-ylpiperazin-1-yl)-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione
PubChem CID44513977
Molecular FormulaC25H25F3N6S
Molecular Weight498.58 g/mol
Exact Mass498.18
IUPAC Name4-phenyl-3-[4-(4-propan-2-ylpiperazin-1-yl)-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)N1CCN(c2c(-c3n[nH]c(=S)n3-c3ccccc3)cnc3c(C(F)(F)F)cccc23)CC1
InChIInChI=1S/C25H25F3N6S/c1-16(2)32-11-13-33(14-12-32)22-18-9-6-10-20(25(26,27)28)21(18)29-15-19(22)23-30-31-24(35)34(23)17-7-4-3-5-8-17/h3-10,15-16H,11-14H2,1-2H3,(H,31,35)
InChIKeyMSLFNANTHMAWBR-UHFFFAOYSA-N
XLogP5.69
TPSA52.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 55.69
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-phenyl-3-[4-(4-propan-2-ylpiperazin-1-yl)-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-phenyl-3-[4-(4-propan-2-ylpiperazin-1-yl)-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione (CID 44513977) is 4-phenyl-3-[4-(4-propan-2-ylpiperazin-1-yl)-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-phenyl-3-[4-(4-propan-2-ylpiperazin-1-yl)-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-phenyl-3-[4-(4-propan-2-ylpiperazin-1-yl)-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione is CC(C)N1CCN(c2c(-c3n[nH]c(=S)n3-c3ccccc3)cnc3c(C(F)(F)F)cccc23)CC1.
What is the InChIKey of 4-phenyl-3-[4-(4-propan-2-ylpiperazin-1-yl)-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is MSLFNANTHMAWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6S/c1-16(2)32-11-13-33(14-12-32)22-18-9-6-10-20(25(26,27)28)21(18)29-15-19(22)23-30-31-24(35)34(23)17-7-4-3-5-8-17/h3-10,15-16H,11-14H2,1-2H3,(H,31,35).
What are the key properties of 4-phenyl-3-[4-(4-propan-2-ylpiperazin-1-yl)-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione?
4-phenyl-3-[4-(4-propan-2-ylpiperazin-1-yl)-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 498.58 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-[4-(4-propan-2-ylpiperazin-1-yl)-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 44513977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).