4,4-dichloro-2-(4-fluorophenyl)-1-(2H-triazol-4-yl)but-3-en-2-ol

C12H10Cl2FN3O — CID 88610881

IUPAC4,4-dichloro-2-(4-fluorophenyl)-1-(2H-triazol-4-yl)but-3-en-2-ol
SMILESOC(C=C(Cl)Cl)(Cc1cn[nH]n1)c1ccc(F)cc1
InChIInChI=1S/C12H10Cl2FN3O/c13-11(14)6-12(19,5-10-7-16-18-17-10)8-1-3-9(15)4-2-8/h1-4,6-7,19H,5H2,(H,16,17,18)
InChIKeyDQQULFCDHQGJQT-UHFFFAOYSA-N
MW302.14 g/mol
LogP2.69
Rot. Bonds4

About 4,4-dichloro-2-(4-fluorophenyl)-1-(2H-triazol-4-yl)but-3-en-2-ol

4,4-dichloro-2-(4-fluorophenyl)-1-(2H-triazol-4-yl)but-3-en-2-ol (PubChem CID 88610881) has the molecular formula C12H10Cl2FN3O and a molecular weight of 302.14 g/mol. Its IUPAC name is 4,4-dichloro-2-(4-fluorophenyl)-1-(2H-triazol-4-yl)but-3-en-2-ol.

Molecular Properties

Compound Name4,4-dichloro-2-(4-fluorophenyl)-1-(2H-triazol-4-yl)but-3-en-2-ol
PubChem CID88610881
Molecular FormulaC12H10Cl2FN3O
Molecular Weight302.14 g/mol
Exact Mass301.02
IUPAC Name4,4-dichloro-2-(4-fluorophenyl)-1-(2H-triazol-4-yl)but-3-en-2-ol
SMILESOC(C=C(Cl)Cl)(Cc1cn[nH]n1)c1ccc(F)cc1
InChIInChI=1S/C12H10Cl2FN3O/c13-11(14)6-12(19,5-10-7-16-18-17-10)8-1-3-9(15)4-2-8/h1-4,6-7,19H,5H2,(H,16,17,18)
InChIKeyDQQULFCDHQGJQT-UHFFFAOYSA-N
XLogP2.69
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-dichloro-2-(4-fluorophenyl)-1-(2H-triazol-4-yl)but-3-en-2-ol?
The IUPAC name of 4,4-dichloro-2-(4-fluorophenyl)-1-(2H-triazol-4-yl)but-3-en-2-ol (CID 88610881) is 4,4-dichloro-2-(4-fluorophenyl)-1-(2H-triazol-4-yl)but-3-en-2-ol.
What is the SMILES notation for 4,4-dichloro-2-(4-fluorophenyl)-1-(2H-triazol-4-yl)but-3-en-2-ol?
The canonical SMILES for 4,4-dichloro-2-(4-fluorophenyl)-1-(2H-triazol-4-yl)but-3-en-2-ol is OC(C=C(Cl)Cl)(Cc1cn[nH]n1)c1ccc(F)cc1.
What is the InChIKey of 4,4-dichloro-2-(4-fluorophenyl)-1-(2H-triazol-4-yl)but-3-en-2-ol?
The InChIKey is DQQULFCDHQGJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2FN3O/c13-11(14)6-12(19,5-10-7-16-18-17-10)8-1-3-9(15)4-2-8/h1-4,6-7,19H,5H2,(H,16,17,18).
What are the key properties of 4,4-dichloro-2-(4-fluorophenyl)-1-(2H-triazol-4-yl)but-3-en-2-ol?
4,4-dichloro-2-(4-fluorophenyl)-1-(2H-triazol-4-yl)but-3-en-2-ol has a molecular weight of 302.14 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dichloro-2-(4-fluorophenyl)-1-(2H-triazol-4-yl)but-3-en-2-ol is sourced from PubChem (CID 88610881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).