3-[1-[(Z)-but-2-enyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;ethane;(E)-prop-1-ene-1-thiol

C18H24F3N3S — CID 142958933

IUPAC3-[1-[(Z)-but-2-enyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;ethane;(E)-prop-1-ene-1-thiol
SMILESC/C=C/S.C/C=C\Cn1cc(C(F)(F)F)nc1-c1cccnc1.CC
InChIInChI=1S/C13H12F3N3.C3H6S.C2H6/c1-2-3-7-19-9-11(13(14,15)16)18-12(19)10-5-4-6-17-8-10;1-2-3-4;1-2/h2-6,8-9H,7H2,1H3;2-4H,1H3;1-2H3/b3-2-;3-2+;
InChIKeyGDYWQXQWEPAPQG-WRSPJYQPSA-N
MW371.47 g/mol
LogP6.02
Rot. Bonds3

About 3-[1-[(Z)-but-2-enyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;ethane;(E)-prop-1-ene-1-thiol

3-[1-[(Z)-but-2-enyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;ethane;(E)-prop-1-ene-1-thiol (PubChem CID 142958933) has the molecular formula C18H24F3N3S and a molecular weight of 371.47 g/mol. Its IUPAC name is 3-[1-[(Z)-but-2-enyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;ethane;(E)-prop-1-ene-1-thiol.

Molecular Properties

Compound Name3-[1-[(Z)-but-2-enyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;ethane;(E)-prop-1-ene-1-thiol
PubChem CID142958933
Molecular FormulaC18H24F3N3S
Molecular Weight371.47 g/mol
Exact Mass371.16
IUPAC Name3-[1-[(Z)-but-2-enyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;ethane;(E)-prop-1-ene-1-thiol
SMILESC/C=C/S.C/C=C\Cn1cc(C(F)(F)F)nc1-c1cccnc1.CC
InChIInChI=1S/C13H12F3N3.C3H6S.C2H6/c1-2-3-7-19-9-11(13(14,15)16)18-12(19)10-5-4-6-17-8-10;1-2-3-4;1-2/h2-6,8-9H,7H2,1H3;2-4H,1H3;1-2H3/b3-2-;3-2+;
InChIKeyGDYWQXQWEPAPQG-WRSPJYQPSA-N
XLogP6.02
TPSA30.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.47
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-[2-pyridin-3-yl-4-(trifluoromethyl)imidazol-1-yl]ethyl]pyrrolidin-2-one
CID 167980563
4-[2-pyridin-3-yl-4-(trifluoromethyl)imidazol-1-yl]benzenesulfinate
CID 67555793
2-[1-[(2,5-dichlorophenyl)methyl]-2-pyridin-3-ylimidazol-4-yl]propan-2-ol
CID 141496313
3-fluoro-2-pyridin-3-yl-6-(trifluoromethyl)pyridine
CID 46315838
3-pyridin-3-yl-6-(trifluoromethyl)pyridine-2-carbaldehyde
CID 131870493
2-methyl-5-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]pyridine
CID 176669250
3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-2-yl]pyridine
CID 75454577
3-[1-[(3-chloro-5-fluorophenyl)methyl]-4-methylimidazol-2-yl]pyridine
CID 118416853
ethane;2-methyl-6-pyridin-3-ylpyridine
CID 144687863
3-bromo-5-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]pyridine;1-(4-methylsulfonylphenyl)-2-pyridin-3-ylimidazole-4-carbonitrile
CID 67634661
4,5,6-trimethyl-2-pyridin-3-ylpyrimidine
CID 157011344
1-benzyl-2-methyl-4-(trifluoromethyl)imidazole
CID 101096639

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(Z)-but-2-enyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;ethane;(E)-prop-1-ene-1-thiol?
The IUPAC name of 3-[1-[(Z)-but-2-enyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;ethane;(E)-prop-1-ene-1-thiol (CID 142958933) is 3-[1-[(Z)-but-2-enyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;ethane;(E)-prop-1-ene-1-thiol.
What is the SMILES notation for 3-[1-[(Z)-but-2-enyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;ethane;(E)-prop-1-ene-1-thiol?
The canonical SMILES for 3-[1-[(Z)-but-2-enyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;ethane;(E)-prop-1-ene-1-thiol is C/C=C/S.C/C=C\Cn1cc(C(F)(F)F)nc1-c1cccnc1.CC.
What is the InChIKey of 3-[1-[(Z)-but-2-enyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;ethane;(E)-prop-1-ene-1-thiol?
The InChIKey is GDYWQXQWEPAPQG-WRSPJYQPSA-N. The full InChI is InChI=1S/C13H12F3N3.C3H6S.C2H6/c1-2-3-7-19-9-11(13(14,15)16)18-12(19)10-5-4-6-17-8-10;1-2-3-4;1-2/h2-6,8-9H,7H2,1H3;2-4H,1H3;1-2H3/b3-2-;3-2+;.
What are the key properties of 3-[1-[(Z)-but-2-enyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;ethane;(E)-prop-1-ene-1-thiol?
3-[1-[(Z)-but-2-enyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;ethane;(E)-prop-1-ene-1-thiol has a molecular weight of 371.47 g/mol, XLogP of 6.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(Z)-but-2-enyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;ethane;(E)-prop-1-ene-1-thiol is sourced from PubChem (CID 142958933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).