2-(2,4-difluorophenyl)-3-[4-(3-methylimidazol-4-yl)phenyl]-1-(1,2,4-triazol-1-yl)but-3-en-2-ol

C22H19F2N5O — CID 19365996

IUPAC2-(2,4-difluorophenyl)-3-[4-(3-methylimidazol-4-yl)phenyl]-1-(1,2,4-triazol-1-yl)but-3-en-2-ol
SMILESC=C(c1ccc(-c2cncn2C)cc1)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C22H19F2N5O/c1-15(16-3-5-17(6-4-16)21-10-25-13-28(21)2)22(30,11-29-14-26-12-27-29)19-8-7-18(23)9-20(19)24/h3-10,12-14,30H,1,11H2,2H3
InChIKeyRMIBXLQNRXTINW-UHFFFAOYSA-N
MW407.42 g/mol
LogP3.56
Rot. Bonds6

About 2-(2,4-difluorophenyl)-3-[4-(3-methylimidazol-4-yl)phenyl]-1-(1,2,4-triazol-1-yl)but-3-en-2-ol

2-(2,4-difluorophenyl)-3-[4-(3-methylimidazol-4-yl)phenyl]-1-(1,2,4-triazol-1-yl)but-3-en-2-ol (PubChem CID 19365996) has the molecular formula C22H19F2N5O and a molecular weight of 407.42 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-3-[4-(3-methylimidazol-4-yl)phenyl]-1-(1,2,4-triazol-1-yl)but-3-en-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-3-[4-(3-methylimidazol-4-yl)phenyl]-1-(1,2,4-triazol-1-yl)but-3-en-2-ol
PubChem CID19365996
Molecular FormulaC22H19F2N5O
Molecular Weight407.42 g/mol
Exact Mass407.16
IUPAC Name2-(2,4-difluorophenyl)-3-[4-(3-methylimidazol-4-yl)phenyl]-1-(1,2,4-triazol-1-yl)but-3-en-2-ol
SMILESC=C(c1ccc(-c2cncn2C)cc1)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C22H19F2N5O/c1-15(16-3-5-17(6-4-16)21-10-25-13-28(21)2)22(30,11-29-14-26-12-27-29)19-8-7-18(23)9-20(19)24/h3-10,12-14,30H,1,11H2,2H3
InChIKeyRMIBXLQNRXTINW-UHFFFAOYSA-N
XLogP3.56
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-one
CID 141476977
4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)but-1-en-2-yl]-N-hydroxy-N,2-dimethylbenzamide
CID 54197330
3-(4-amino-2-chlorophenyl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol
CID 54380800
2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-5-trimethylsilylpentan-2-ol
CID 11121337
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid
CID 175171428
(2R)-2-(2,4-difluorophenyl)-4-[[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]disulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54205825
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]ethanone
CID 86702265
2-(2,4-difluorophenyl)-3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139619155

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-3-[4-(3-methylimidazol-4-yl)phenyl]-1-(1,2,4-triazol-1-yl)but-3-en-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-3-[4-(3-methylimidazol-4-yl)phenyl]-1-(1,2,4-triazol-1-yl)but-3-en-2-ol (CID 19365996) is 2-(2,4-difluorophenyl)-3-[4-(3-methylimidazol-4-yl)phenyl]-1-(1,2,4-triazol-1-yl)but-3-en-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-3-[4-(3-methylimidazol-4-yl)phenyl]-1-(1,2,4-triazol-1-yl)but-3-en-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-3-[4-(3-methylimidazol-4-yl)phenyl]-1-(1,2,4-triazol-1-yl)but-3-en-2-ol is C=C(c1ccc(-c2cncn2C)cc1)C(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-3-[4-(3-methylimidazol-4-yl)phenyl]-1-(1,2,4-triazol-1-yl)but-3-en-2-ol?
The InChIKey is RMIBXLQNRXTINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O/c1-15(16-3-5-17(6-4-16)21-10-25-13-28(21)2)22(30,11-29-14-26-12-27-29)19-8-7-18(23)9-20(19)24/h3-10,12-14,30H,1,11H2,2H3.
What are the key properties of 2-(2,4-difluorophenyl)-3-[4-(3-methylimidazol-4-yl)phenyl]-1-(1,2,4-triazol-1-yl)but-3-en-2-ol?
2-(2,4-difluorophenyl)-3-[4-(3-methylimidazol-4-yl)phenyl]-1-(1,2,4-triazol-1-yl)but-3-en-2-ol has a molecular weight of 407.42 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-3-[4-(3-methylimidazol-4-yl)phenyl]-1-(1,2,4-triazol-1-yl)but-3-en-2-ol is sourced from PubChem (CID 19365996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).