(E,2S)-4-(4-chlorophenyl)-2-pyridin-4-yl-1-(1,2,4-triazol-1-yl)but-3-en-2-ol

C17H15ClN4O — CID 40634106

IUPAC(E,2S)-4-(4-chlorophenyl)-2-pyridin-4-yl-1-(1,2,4-triazol-1-yl)but-3-en-2-ol
SMILESO[C@](/C=C/c1ccc(Cl)cc1)(Cn1cncn1)c1ccncc1
InChIInChI=1S/C17H15ClN4O/c18-16-3-1-14(2-4-16)5-8-17(23,11-22-13-20-12-21-22)15-6-9-19-10-7-15/h1-10,12-13,23H,11H2/b8-5+/t17-/m1/s1
InChIKeyLNPLFCFWGQGYTQ-ZGRWHYIRSA-N
MW326.79 g/mol
LogP2.93
Rot. Bonds5

About (E,2S)-4-(4-chlorophenyl)-2-pyridin-4-yl-1-(1,2,4-triazol-1-yl)but-3-en-2-ol

(E,2S)-4-(4-chlorophenyl)-2-pyridin-4-yl-1-(1,2,4-triazol-1-yl)but-3-en-2-ol (PubChem CID 40634106) has the molecular formula C17H15ClN4O and a molecular weight of 326.79 g/mol. Its IUPAC name is (E,2S)-4-(4-chlorophenyl)-2-pyridin-4-yl-1-(1,2,4-triazol-1-yl)but-3-en-2-ol.

Molecular Properties

Compound Name(E,2S)-4-(4-chlorophenyl)-2-pyridin-4-yl-1-(1,2,4-triazol-1-yl)but-3-en-2-ol
PubChem CID40634106
Molecular FormulaC17H15ClN4O
Molecular Weight326.79 g/mol
Exact Mass326.09
IUPAC Name(E,2S)-4-(4-chlorophenyl)-2-pyridin-4-yl-1-(1,2,4-triazol-1-yl)but-3-en-2-ol
SMILESO[C@](/C=C/c1ccc(Cl)cc1)(Cn1cncn1)c1ccncc1
InChIInChI=1S/C17H15ClN4O/c18-16-3-1-14(2-4-16)5-8-17(23,11-22-13-20-12-21-22)15-6-9-19-10-7-15/h1-10,12-13,23H,11H2/b8-5+/t17-/m1/s1
InChIKeyLNPLFCFWGQGYTQ-ZGRWHYIRSA-N
XLogP2.93
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.79
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(E,2R)-4-(4-chlorophenyl)-1-imidazol-1-yl-2-pyridin-4-ylbut-3-en-2-ol
CID 92754324
(E)-4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)but-3-enenitrile
CID 67877184
(E)-4-(4-chlorophenyl)-2-(1-methyl-2-sulfanylcyclopropyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol
CID 23052508
1,1-bis(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782945
2-(4-chlorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol;hydrate
CID 70527557
(1S)-1-phenyl-1-pyridin-4-yl-2-(1,2,4-triazol-1-yl)ethanol
CID 40634096
(1S)-1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
CID 7100274
2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)pent-3-en-2-ol
CID 67832646
2-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68910140
(E)-2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)-4-trimethylsilylbut-3-en-2-ol
CID 14747893
(2S)-1,2-bis(4-chlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propan-1-one
CID 11233774
4-[2-(4-chlorophenyl)ethenyl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine
CID 3269103

Frequently Asked Questions

What is the IUPAC name of (E,2S)-4-(4-chlorophenyl)-2-pyridin-4-yl-1-(1,2,4-triazol-1-yl)but-3-en-2-ol?
The IUPAC name of (E,2S)-4-(4-chlorophenyl)-2-pyridin-4-yl-1-(1,2,4-triazol-1-yl)but-3-en-2-ol (CID 40634106) is (E,2S)-4-(4-chlorophenyl)-2-pyridin-4-yl-1-(1,2,4-triazol-1-yl)but-3-en-2-ol.
What is the SMILES notation for (E,2S)-4-(4-chlorophenyl)-2-pyridin-4-yl-1-(1,2,4-triazol-1-yl)but-3-en-2-ol?
The canonical SMILES for (E,2S)-4-(4-chlorophenyl)-2-pyridin-4-yl-1-(1,2,4-triazol-1-yl)but-3-en-2-ol is O[C@](/C=C/c1ccc(Cl)cc1)(Cn1cncn1)c1ccncc1.
What is the InChIKey of (E,2S)-4-(4-chlorophenyl)-2-pyridin-4-yl-1-(1,2,4-triazol-1-yl)but-3-en-2-ol?
The InChIKey is LNPLFCFWGQGYTQ-ZGRWHYIRSA-N. The full InChI is InChI=1S/C17H15ClN4O/c18-16-3-1-14(2-4-16)5-8-17(23,11-22-13-20-12-21-22)15-6-9-19-10-7-15/h1-10,12-13,23H,11H2/b8-5+/t17-/m1/s1.
What are the key properties of (E,2S)-4-(4-chlorophenyl)-2-pyridin-4-yl-1-(1,2,4-triazol-1-yl)but-3-en-2-ol?
(E,2S)-4-(4-chlorophenyl)-2-pyridin-4-yl-1-(1,2,4-triazol-1-yl)but-3-en-2-ol has a molecular weight of 326.79 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-4-(4-chlorophenyl)-2-pyridin-4-yl-1-(1,2,4-triazol-1-yl)but-3-en-2-ol is sourced from PubChem (CID 40634106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).