2-(2,4-difluorophenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol

C22H25F2N3O2S — CID 139619152

IUPAC2-(2,4-difluorophenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCOc1ccc(CSCC(C)(C)C(O)(Cn2cncn2)c2ccc(F)cc2F)cc1
InChIInChI=1S/C22H25F2N3O2S/c1-21(2,13-30-11-16-4-7-18(29-3)8-5-16)22(28,12-27-15-25-14-26-27)19-9-6-17(23)10-20(19)24/h4-10,14-15,28H,11-13H2,1-3H3
InChIKeyMTYLPYCBBKTLJE-UHFFFAOYSA-N
MW433.52 g/mol
LogP4.41
Rot. Bonds9

About 2-(2,4-difluorophenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol

2-(2,4-difluorophenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 139619152) has the molecular formula C22H25F2N3O2S and a molecular weight of 433.52 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID139619152
Molecular FormulaC22H25F2N3O2S
Molecular Weight433.52 g/mol
Exact Mass433.16
IUPAC Name2-(2,4-difluorophenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCOc1ccc(CSCC(C)(C)C(O)(Cn2cncn2)c2ccc(F)cc2F)cc1
InChIInChI=1S/C22H25F2N3O2S/c1-21(2,13-30-11-16-4-7-18(29-3)8-5-16)22(28,12-27-15-25-14-26-27)19-9-6-17(23)10-20(19)24/h4-10,14-15,28H,11-13H2,1-3H3
InChIKeyMTYLPYCBBKTLJE-UHFFFAOYSA-N
XLogP4.41
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,4-difluorophenyl)-3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139619155
1-tert-butylsulfanyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10594877
2-(2,4-difluorophenyl)-4,4,5,5,5-pentafluoro-3-methyl-1-(1,2,4-triazol-1-yl)pentane-2,3-diol
CID 23324898
2-(2,4-difluorophenyl)-1-(6-methoxybenzotriazol-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 46702512
2-(2,4-difluorophenyl)-3-methyl-3-pyrimidin-4-yl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 18956517
1-[2-(2,4-difluorophenyl)-2-methoxy-3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazole
CID 90757078
2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
7-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylheptan-1-ol
CID 10549678
(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
2-(2,4-difluorophenyl)-1,1-difluoro-1-(4-methylphenyl)sulfanyl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10596945
1-[(4-tert-butylphenyl)methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 11524470
ethyl 5-(2,4-difluorophenyl)-4,4-difluoro-3,5-dihydroxy-2,2,3-trimethyl-6-(1,2,4-triazol-1-yl)hexanoate
CID 139793211

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 139619152) is 2-(2,4-difluorophenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol is COc1ccc(CSCC(C)(C)C(O)(Cn2cncn2)c2ccc(F)cc2F)cc1.
What is the InChIKey of 2-(2,4-difluorophenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is MTYLPYCBBKTLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O2S/c1-21(2,13-30-11-16-4-7-18(29-3)8-5-16)22(28,12-27-15-25-14-26-27)19-9-6-17(23)10-20(19)24/h4-10,14-15,28H,11-13H2,1-3H3.
What are the key properties of 2-(2,4-difluorophenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
2-(2,4-difluorophenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 433.52 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 139619152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).