6-[5-(4-chlorophenyl)-2-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfanylphenyl]-1,2,4-triazol-3-yl]quinoxaline

C31H21ClF3N5OS — CID 177237091

IUPAC6-[5-(4-chlorophenyl)-2-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfanylphenyl]-1,2,4-triazol-3-yl]quinoxaline
SMILESCc1ccc(C(OSc2ccc(-n3nc(-c4ccc(Cl)cc4)nc3-c3ccc4nccnc4c3)cc2)C(F)(F)F)cc1
InChIInChI=1S/C31H21ClF3N5OS/c1-19-2-4-20(5-3-19)28(31(33,34)35)41-42-25-13-11-24(12-14-25)40-30(22-8-15-26-27(18-22)37-17-16-36-26)38-29(39-40)21-6-9-23(32)10-7-21/h2-18,28H,1H3
InChIKeyFBZGHIBKIIZLOU-UHFFFAOYSA-N
MW604.06 g/mol
LogP8.83
Rot. Bonds7

About 6-[5-(4-chlorophenyl)-2-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfanylphenyl]-1,2,4-triazol-3-yl]quinoxaline

6-[5-(4-chlorophenyl)-2-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfanylphenyl]-1,2,4-triazol-3-yl]quinoxaline (PubChem CID 177237091) has the molecular formula C31H21ClF3N5OS and a molecular weight of 604.06 g/mol. Its IUPAC name is 6-[5-(4-chlorophenyl)-2-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfanylphenyl]-1,2,4-triazol-3-yl]quinoxaline.

Molecular Properties

Compound Name6-[5-(4-chlorophenyl)-2-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfanylphenyl]-1,2,4-triazol-3-yl]quinoxaline
PubChem CID177237091
Molecular FormulaC31H21ClF3N5OS
Molecular Weight604.06 g/mol
Exact Mass603.11
IUPAC Name6-[5-(4-chlorophenyl)-2-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfanylphenyl]-1,2,4-triazol-3-yl]quinoxaline
SMILESCc1ccc(C(OSc2ccc(-n3nc(-c4ccc(Cl)cc4)nc3-c3ccc4nccnc4c3)cc2)C(F)(F)F)cc1
InChIInChI=1S/C31H21ClF3N5OS/c1-19-2-4-20(5-3-19)28(31(33,34)35)41-42-25-13-11-24(12-14-25)40-30(22-8-15-26-27(18-22)37-17-16-36-26)38-29(39-40)21-6-9-23(32)10-7-21/h2-18,28H,1H3
InChIKeyFBZGHIBKIIZLOU-UHFFFAOYSA-N
XLogP8.83
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.06
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-chlorophenyl)-5-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid
CID 177237121
3-[5-(4-chlorophenyl)-3-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid
CID 177237124
3-[3-[3-(4-chlorophenyl)-5-quinoxalin-6-yl-1,2,4-triazol-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 177237177
3-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-5-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid
CID 177237137
2-[5-chloro-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-4,6-dimethylpyrimidine
CID 30032648
5-(4-chlorophenyl)-1-(4-fluorophenyl)-3-methyl-1,2,4-triazole
CID 14531280
5-(4-methylphenyl)-N-propan-2-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine
CID 167211731
5-(4-chlorophenyl)-3-(difluoromethyl)-1-(4-methylphenyl)pyrazole
CID 143036335
5-chloro-2-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyridine
CID 167989469
1-(4-chlorophenyl)-5-(4-fluorophenyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 14027597
3-(4-chlorophenyl)-2-(4-methylphenyl)indazole
CID 102171716
4-[1-(6-methyl-2-pyridinyl)-5-quinoxalin-6-yl-1,2,4-triazol-3-yl]benzamide
CID 142669601

Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-chlorophenyl)-2-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfanylphenyl]-1,2,4-triazol-3-yl]quinoxaline?
The IUPAC name of 6-[5-(4-chlorophenyl)-2-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfanylphenyl]-1,2,4-triazol-3-yl]quinoxaline (CID 177237091) is 6-[5-(4-chlorophenyl)-2-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfanylphenyl]-1,2,4-triazol-3-yl]quinoxaline.
What is the SMILES notation for 6-[5-(4-chlorophenyl)-2-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfanylphenyl]-1,2,4-triazol-3-yl]quinoxaline?
The canonical SMILES for 6-[5-(4-chlorophenyl)-2-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfanylphenyl]-1,2,4-triazol-3-yl]quinoxaline is Cc1ccc(C(OSc2ccc(-n3nc(-c4ccc(Cl)cc4)nc3-c3ccc4nccnc4c3)cc2)C(F)(F)F)cc1.
What is the InChIKey of 6-[5-(4-chlorophenyl)-2-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfanylphenyl]-1,2,4-triazol-3-yl]quinoxaline?
The InChIKey is FBZGHIBKIIZLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21ClF3N5OS/c1-19-2-4-20(5-3-19)28(31(33,34)35)41-42-25-13-11-24(12-14-25)40-30(22-8-15-26-27(18-22)37-17-16-36-26)38-29(39-40)21-6-9-23(32)10-7-21/h2-18,28H,1H3.
What are the key properties of 6-[5-(4-chlorophenyl)-2-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfanylphenyl]-1,2,4-triazol-3-yl]quinoxaline?
6-[5-(4-chlorophenyl)-2-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfanylphenyl]-1,2,4-triazol-3-yl]quinoxaline has a molecular weight of 604.06 g/mol, XLogP of 8.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-chlorophenyl)-2-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfanylphenyl]-1,2,4-triazol-3-yl]quinoxaline is sourced from PubChem (CID 177237091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).