(2S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)pent-3-en-2-ol

C19H17Cl2N3O2 — CID 175765169

IUPAC(2S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)pent-3-en-2-ol
SMILESCC=C[C@@](O)(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C19H17Cl2N3O2/c1-2-9-19(25,11-24-13-22-12-23-24)17-8-7-16(10-18(17)21)26-15-5-3-14(20)4-6-15/h2-10,12-13,25H,11H2,1H3/t19-/m1/s1
InChIKeyYSKOUKSKBJYFKL-LJQANCHMSA-N
MW390.27 g/mol
LogP4.84
Rot. Bonds6

About (2S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)pent-3-en-2-ol

(2S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)pent-3-en-2-ol (PubChem CID 175765169) has the molecular formula C19H17Cl2N3O2 and a molecular weight of 390.27 g/mol. Its IUPAC name is (2S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)pent-3-en-2-ol.

Molecular Properties

Compound Name(2S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)pent-3-en-2-ol
PubChem CID175765169
Molecular FormulaC19H17Cl2N3O2
Molecular Weight390.27 g/mol
Exact Mass389.07
IUPAC Name(2S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)pent-3-en-2-ol
SMILESCC=C[C@@](O)(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C19H17Cl2N3O2/c1-2-9-19(25,11-24-13-22-12-23-24)17-8-7-16(10-18(17)21)26-15-5-3-14(20)4-6-15/h2-10,12-13,25H,11H2,1H3/t19-/m1/s1
InChIKeyYSKOUKSKBJYFKL-LJQANCHMSA-N
XLogP4.84
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)pent-3-en-2-ol
CID 67832646
1-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-propan-2-yloxy-2-(1,2,4-triazol-1-yl)ethanol
CID 141295495
(3R)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90239812
2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)hexan-2-ol
CID 71258978
1-[(2S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-methoxypropyl]-1,2,4-triazole
CID 90240272
(3S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride
CID 90240920
(E)-2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)-4-trimethylsilylbut-3-en-2-ol
CID 14747893
propan-2-yl 2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
CID 142588699
1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-cyclopropyl-2-methoxyethyl]-1,2,4-triazole
CID 71259003
(2S)-2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90239362
1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-phenylmethoxypropyl]-1,2,4-triazole
CID 71258628
(2R)-2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90239894

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)pent-3-en-2-ol?
The IUPAC name of (2S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)pent-3-en-2-ol (CID 175765169) is (2S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)pent-3-en-2-ol.
What is the SMILES notation for (2S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)pent-3-en-2-ol?
The canonical SMILES for (2S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)pent-3-en-2-ol is CC=C[C@@](O)(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of (2S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)pent-3-en-2-ol?
The InChIKey is YSKOUKSKBJYFKL-LJQANCHMSA-N. The full InChI is InChI=1S/C19H17Cl2N3O2/c1-2-9-19(25,11-24-13-22-12-23-24)17-8-7-16(10-18(17)21)26-15-5-3-14(20)4-6-15/h2-10,12-13,25H,11H2,1H3/t19-/m1/s1.
What are the key properties of (2S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)pent-3-en-2-ol?
(2S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)pent-3-en-2-ol has a molecular weight of 390.27 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)pent-3-en-2-ol is sourced from PubChem (CID 175765169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).