(1R,2S)-2-(3,4-dichlorophenyl)-1-(3-phenyltriazol-4-yl)pent-4-en-1-ol

C19H17Cl2N3O — CID 22873117

IUPAC(1R,2S)-2-(3,4-dichlorophenyl)-1-(3-phenyltriazol-4-yl)pent-4-en-1-ol
SMILESC=CC[C@@H](c1ccc(Cl)c(Cl)c1)[C@@H](O)c1cnnn1-c1ccccc1
InChIInChI=1S/C19H17Cl2N3O/c1-2-6-15(13-9-10-16(20)17(21)11-13)19(25)18-12-22-23-24(18)14-7-4-3-5-8-14/h2-5,7-12,15,19,25H,1,6H2/t15-,19+/m0/s1
InChIKeyMVFPADKERJRUSL-HNAYVOBHSA-N
MW374.27 g/mol
LogP4.97
Rot. Bonds6

About (1R,2S)-2-(3,4-dichlorophenyl)-1-(3-phenyltriazol-4-yl)pent-4-en-1-ol

(1R,2S)-2-(3,4-dichlorophenyl)-1-(3-phenyltriazol-4-yl)pent-4-en-1-ol (PubChem CID 22873117) has the molecular formula C19H17Cl2N3O and a molecular weight of 374.27 g/mol. Its IUPAC name is (1R,2S)-2-(3,4-dichlorophenyl)-1-(3-phenyltriazol-4-yl)pent-4-en-1-ol.

Molecular Properties

Compound Name(1R,2S)-2-(3,4-dichlorophenyl)-1-(3-phenyltriazol-4-yl)pent-4-en-1-ol
PubChem CID22873117
Molecular FormulaC19H17Cl2N3O
Molecular Weight374.27 g/mol
Exact Mass373.07
IUPAC Name(1R,2S)-2-(3,4-dichlorophenyl)-1-(3-phenyltriazol-4-yl)pent-4-en-1-ol
SMILESC=CC[C@@H](c1ccc(Cl)c(Cl)c1)[C@@H](O)c1cnnn1-c1ccccc1
InChIInChI=1S/C19H17Cl2N3O/c1-2-6-15(13-9-10-16(20)17(21)11-13)19(25)18-12-22-23-24(18)14-7-4-3-5-8-14/h2-5,7-12,15,19,25H,1,6H2/t15-,19+/m0/s1
InChIKeyMVFPADKERJRUSL-HNAYVOBHSA-N
XLogP4.97
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.27
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-(3,4-dichlorophenyl)-1-(3-phenyltriazol-4-yl)pent-4-en-1-ol?
The IUPAC name of (1R,2S)-2-(3,4-dichlorophenyl)-1-(3-phenyltriazol-4-yl)pent-4-en-1-ol (CID 22873117) is (1R,2S)-2-(3,4-dichlorophenyl)-1-(3-phenyltriazol-4-yl)pent-4-en-1-ol.
What is the SMILES notation for (1R,2S)-2-(3,4-dichlorophenyl)-1-(3-phenyltriazol-4-yl)pent-4-en-1-ol?
The canonical SMILES for (1R,2S)-2-(3,4-dichlorophenyl)-1-(3-phenyltriazol-4-yl)pent-4-en-1-ol is C=CC[C@@H](c1ccc(Cl)c(Cl)c1)[C@@H](O)c1cnnn1-c1ccccc1.
What is the InChIKey of (1R,2S)-2-(3,4-dichlorophenyl)-1-(3-phenyltriazol-4-yl)pent-4-en-1-ol?
The InChIKey is MVFPADKERJRUSL-HNAYVOBHSA-N. The full InChI is InChI=1S/C19H17Cl2N3O/c1-2-6-15(13-9-10-16(20)17(21)11-13)19(25)18-12-22-23-24(18)14-7-4-3-5-8-14/h2-5,7-12,15,19,25H,1,6H2/t15-,19+/m0/s1.
What are the key properties of (1R,2S)-2-(3,4-dichlorophenyl)-1-(3-phenyltriazol-4-yl)pent-4-en-1-ol?
(1R,2S)-2-(3,4-dichlorophenyl)-1-(3-phenyltriazol-4-yl)pent-4-en-1-ol has a molecular weight of 374.27 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-(3,4-dichlorophenyl)-1-(3-phenyltriazol-4-yl)pent-4-en-1-ol is sourced from PubChem (CID 22873117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).