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

C22H22F2N6O3 — CID 167434938

IUPAC(2R,3R)-2-(2,4-difluorophenyl)-3-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCOc1ccc(-n2cc(CO[C@H](C)[C@](O)(Cn3cncn3)c3ccc(F)cc3F)nn2)cc1
InChIInChI=1S/C22H22F2N6O3/c1-15(33-11-17-10-30(28-27-17)18-4-6-19(32-2)7-5-18)22(31,12-29-14-25-13-26-29)20-8-3-16(23)9-21(20)24/h3-10,13-15,31H,11-12H2,1-2H3/t15-,22-/m1/s1
InChIKeySYJWGXNICIUDIB-IVZQSRNASA-N
MW456.45 g/mol
LogP2.64
Rot. Bonds9

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

(2R,3R)-2-(2,4-difluorophenyl)-3-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 167434938) has the molecular formula C22H22F2N6O3 and a molecular weight of 456.45 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-2-(2,4-difluorophenyl)-3-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID167434938
Molecular FormulaC22H22F2N6O3
Molecular Weight456.45 g/mol
Exact Mass456.17
IUPAC Name(2R,3R)-2-(2,4-difluorophenyl)-3-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCOc1ccc(-n2cc(CO[C@H](C)[C@](O)(Cn3cncn3)c3ccc(F)cc3F)nn2)cc1
InChIInChI=1S/C22H22F2N6O3/c1-15(33-11-17-10-30(28-27-17)18-4-6-19(32-2)7-5-18)22(31,12-29-14-25-13-26-29)20-8-3-16(23)9-21(20)24/h3-10,13-15,31H,11-12H2,1-2H3/t15-,22-/m1/s1
InChIKeySYJWGXNICIUDIB-IVZQSRNASA-N
XLogP2.64
TPSA100.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2R,3R)-2-(2,4-difluorophenyl)-3-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol with MolForge

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Related Compounds

(2R,3R)-2-(2,4-difluorophenyl)-3-[[1-(2,5-difluorophenyl)triazol-4-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 167434946
(2R,3R)-2-(2,4-difluorophenyl)-3-[[1-(2-fluorophenyl)triazol-4-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 167434937
(2R,3S)-2-(2,4-difluorophenyl)-3-phenylmethoxy-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139974274
3-[(4-chlorophenyl)methoxy]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 10982104
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
2-(2,4-difluorophenyl)-1-[4-[(4-methylphenoxy)methyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 78322012
(2S,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[4-(1,2,4-triazol-4-yl)phenyl]butan-2-ol
CID 56992565
2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methoxy]butan-2-ol
CID 175025581
2-(2,4-difluorophenyl)-3-[1-(2,6-difluorophenyl)triazol-4-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 122536854
(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-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 175025315
(2R,3R)-2-(2,4-difluorophenyl)-3-(methylsulfonimidoyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 25046791

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 167434938) is (2R,3R)-2-(2,4-difluorophenyl)-3-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (2R,3R)-2-(2,4-difluorophenyl)-3-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-2-(2,4-difluorophenyl)-3-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol is COc1ccc(-n2cc(CO[C@H](C)[C@](O)(Cn3cncn3)c3ccc(F)cc3F)nn2)cc1.
What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-3-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is SYJWGXNICIUDIB-IVZQSRNASA-N. The full InChI is InChI=1S/C22H22F2N6O3/c1-15(33-11-17-10-30(28-27-17)18-4-6-19(32-2)7-5-18)22(31,12-29-14-25-13-26-29)20-8-3-16(23)9-21(20)24/h3-10,13-15,31H,11-12H2,1-2H3/t15-,22-/m1/s1.
What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-3-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-2-(2,4-difluorophenyl)-3-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 456.45 g/mol, XLogP of 2.64, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(2,4-difluorophenyl)-3-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 167434938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).