4-(3-hexylthiophen-2-yl)-2-(5-methyl-1H-pyrazol-3-yl)-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine

C22H23F3N6S — CID 158126535

IUPAC4-(3-hexylthiophen-2-yl)-2-(5-methyl-1H-pyrazol-3-yl)-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
SMILESCCCCCCc1ccsc1-c1cc(-c2cc(C)[nH]n2)nc(-c2n[nH]c(C(F)(F)F)n2)c1
InChIInChI=1S/C22H23F3N6S/c1-3-4-5-6-7-14-8-9-32-19(14)15-11-16(17-10-13(2)28-29-17)26-18(12-15)20-27-21(31-30-20)22(23,24)25/h8-12H,3-7H2,1-2H3,(H,28,29)(H,27,30,31)
InChIKeyYVBBGFBRGPGTQY-UHFFFAOYSA-N
MW460.53 g/mol
LogP6.44
Rot. Bonds8

About 4-(3-hexylthiophen-2-yl)-2-(5-methyl-1H-pyrazol-3-yl)-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine

4-(3-hexylthiophen-2-yl)-2-(5-methyl-1H-pyrazol-3-yl)-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine (PubChem CID 158126535) has the molecular formula C22H23F3N6S and a molecular weight of 460.53 g/mol. Its IUPAC name is 4-(3-hexylthiophen-2-yl)-2-(5-methyl-1H-pyrazol-3-yl)-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-(3-hexylthiophen-2-yl)-2-(5-methyl-1H-pyrazol-3-yl)-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
PubChem CID158126535
Molecular FormulaC22H23F3N6S
Molecular Weight460.53 g/mol
Exact Mass460.17
IUPAC Name4-(3-hexylthiophen-2-yl)-2-(5-methyl-1H-pyrazol-3-yl)-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
SMILESCCCCCCc1ccsc1-c1cc(-c2cc(C)[nH]n2)nc(-c2n[nH]c(C(F)(F)F)n2)c1
InChIInChI=1S/C22H23F3N6S/c1-3-4-5-6-7-14-8-9-32-19(14)15-11-16(17-10-13(2)28-29-17)26-18(12-15)20-27-21(31-30-20)22(23,24)25/h8-12H,3-7H2,1-2H3,(H,28,29)(H,27,30,31)
InChIKeyYVBBGFBRGPGTQY-UHFFFAOYSA-N
XLogP6.44
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(3-hexylthiophen-2-yl)-2-(5-methyl-1H-pyrazol-3-yl)-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(5-hexylthiophen-2-yl)-2-(5-methyl-1H-pyrazol-3-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
CID 70808059
3-hexadecyl-2-phenylthiophene
CID 101022658
3-dodecyl-2-naphthalen-2-ylthiophene
CID 173129143
3-pentyl-2-(3-pentylthiophen-2-yl)thiophene
CID 86066815
4-[4-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-3,5-dimethyl-1H-pyrazole
CID 102341471
3-hexyl-2-[2-(3-hexylthiophen-2-yl)phenyl]thiophene
CID 141412615
4-(5-hexylthiophen-2-yl)-2-(4-methylphenyl)-6-(5-methyl-1H-1,2,4-triazol-3-yl)pyridine
CID 71217085
2-(4-bromophenyl)-3-hexylthiophene
CID 102310139
3,4-dimethyl-2,5-bis(3-octylthiophen-2-yl)thiophene
CID 91212420
2-(furan-2-yl)-4-(3-hexylthiophen-2-yl)pyridine
CID 140687475
N,N-diethyl-3-[2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-pyridinyl]aniline;4-(3,5-dihexylthiophen-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine;4-(3,5-dihexylthiophen-2-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine;4-(3-hexylsulfanylphenyl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
CID 158605585
2-[3,7-ditert-butyl-5-(3-hexylthiophen-2-yl)naphthalen-1-yl]-3-hexylthiophene
CID 101341732

Frequently Asked Questions

What is the IUPAC name of 4-(3-hexylthiophen-2-yl)-2-(5-methyl-1H-pyrazol-3-yl)-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-(3-hexylthiophen-2-yl)-2-(5-methyl-1H-pyrazol-3-yl)-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine (CID 158126535) is 4-(3-hexylthiophen-2-yl)-2-(5-methyl-1H-pyrazol-3-yl)-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-(3-hexylthiophen-2-yl)-2-(5-methyl-1H-pyrazol-3-yl)-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-(3-hexylthiophen-2-yl)-2-(5-methyl-1H-pyrazol-3-yl)-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine is CCCCCCc1ccsc1-c1cc(-c2cc(C)[nH]n2)nc(-c2n[nH]c(C(F)(F)F)n2)c1.
What is the InChIKey of 4-(3-hexylthiophen-2-yl)-2-(5-methyl-1H-pyrazol-3-yl)-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine?
The InChIKey is YVBBGFBRGPGTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6S/c1-3-4-5-6-7-14-8-9-32-19(14)15-11-16(17-10-13(2)28-29-17)26-18(12-15)20-27-21(31-30-20)22(23,24)25/h8-12H,3-7H2,1-2H3,(H,28,29)(H,27,30,31).
What are the key properties of 4-(3-hexylthiophen-2-yl)-2-(5-methyl-1H-pyrazol-3-yl)-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine?
4-(3-hexylthiophen-2-yl)-2-(5-methyl-1H-pyrazol-3-yl)-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine has a molecular weight of 460.53 g/mol, XLogP of 6.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hexylthiophen-2-yl)-2-(5-methyl-1H-pyrazol-3-yl)-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 158126535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).