N-[[1-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]triazol-4-yl]methyl]benzamide

C26H26F3N5OS — CID 137440635

IUPACN-[[1-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]triazol-4-yl]methyl]benzamide
SMILESO=C(NCc1cn(CCCCCCSc2ccnc3cc(C(F)(F)F)ccc23)nn1)c1ccccc1
InChIInChI=1S/C26H26F3N5OS/c27-26(28,29)20-10-11-22-23(16-20)30-13-12-24(22)36-15-7-2-1-6-14-34-18-21(32-33-34)17-31-25(35)19-8-4-3-5-9-19/h3-5,8-13,16,18H,1-2,6-7,14-15,17H2,(H,31,35)
InChIKeyGTJIAVTUBTTYOV-UHFFFAOYSA-N
MW513.59 g/mol
LogP6.13
Rot. Bonds11

About N-[[1-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]triazol-4-yl]methyl]benzamide

N-[[1-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]triazol-4-yl]methyl]benzamide (PubChem CID 137440635) has the molecular formula C26H26F3N5OS and a molecular weight of 513.59 g/mol. Its IUPAC name is N-[[1-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]triazol-4-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[1-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]triazol-4-yl]methyl]benzamide
PubChem CID137440635
Molecular FormulaC26H26F3N5OS
Molecular Weight513.59 g/mol
Exact Mass513.18
IUPAC NameN-[[1-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]triazol-4-yl]methyl]benzamide
SMILESO=C(NCc1cn(CCCCCCSc2ccnc3cc(C(F)(F)F)ccc23)nn1)c1ccccc1
InChIInChI=1S/C26H26F3N5OS/c27-26(28,29)20-10-11-22-23(16-20)30-13-12-24(22)36-15-7-2-1-6-14-34-18-21(32-33-34)17-31-25(35)19-8-4-3-5-9-19/h3-5,8-13,16,18H,1-2,6-7,14-15,17H2,(H,31,35)
InChIKeyGTJIAVTUBTTYOV-UHFFFAOYSA-N
XLogP6.13
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.59
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]triazol-4-yl]methyl]benzamide?
The IUPAC name of N-[[1-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]triazol-4-yl]methyl]benzamide (CID 137440635) is N-[[1-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]triazol-4-yl]methyl]benzamide.
What is the SMILES notation for N-[[1-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]triazol-4-yl]methyl]benzamide?
The canonical SMILES for N-[[1-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]triazol-4-yl]methyl]benzamide is O=C(NCc1cn(CCCCCCSc2ccnc3cc(C(F)(F)F)ccc23)nn1)c1ccccc1.
What is the InChIKey of N-[[1-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]triazol-4-yl]methyl]benzamide?
The InChIKey is GTJIAVTUBTTYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5OS/c27-26(28,29)20-10-11-22-23(16-20)30-13-12-24(22)36-15-7-2-1-6-14-34-18-21(32-33-34)17-31-25(35)19-8-4-3-5-9-19/h3-5,8-13,16,18H,1-2,6-7,14-15,17H2,(H,31,35).
What are the key properties of N-[[1-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]triazol-4-yl]methyl]benzamide?
N-[[1-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]triazol-4-yl]methyl]benzamide has a molecular weight of 513.59 g/mol, XLogP of 6.13, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]triazol-4-yl]methyl]benzamide is sourced from PubChem (CID 137440635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).