ethane;2-[3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenoxy]ethanol

C24H25F3N4O3S — CID 144580745

IUPACethane;2-[3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenoxy]ethanol
SMILESCC.Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)nn1Cc1cccc(OCCO)c1
InChIInChI=1S/C22H19F3N4O3S.C2H6/c1-14-26-20(28-29(14)12-15-3-2-4-18(11-15)31-10-9-30)21-27-19(13-33-21)16-5-7-17(8-6-16)32-22(23,24)25;1-2/h2-8,11,13,30H,9-10,12H2,1H3;1-2H3
InChIKeyHBKGOUPJFCSVPW-UHFFFAOYSA-N
MW506.55 g/mol
LogP5.72
Rot. Bonds8

About ethane;2-[3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenoxy]ethanol

ethane;2-[3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenoxy]ethanol (PubChem CID 144580745) has the molecular formula C24H25F3N4O3S and a molecular weight of 506.55 g/mol. Its IUPAC name is ethane;2-[3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenoxy]ethanol.

Molecular Properties

Compound Nameethane;2-[3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenoxy]ethanol
PubChem CID144580745
Molecular FormulaC24H25F3N4O3S
Molecular Weight506.55 g/mol
Exact Mass506.16
IUPAC Nameethane;2-[3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenoxy]ethanol
SMILESCC.Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)nn1Cc1cccc(OCCO)c1
InChIInChI=1S/C22H19F3N4O3S.C2H6/c1-14-26-20(28-29(14)12-15-3-2-4-18(11-15)31-10-9-30)21-27-19(13-33-21)16-5-7-17(8-6-16)32-22(23,24)25;1-2/h2-8,11,13,30H,9-10,12H2,1H3;1-2H3
InChIKeyHBKGOUPJFCSVPW-UHFFFAOYSA-N
XLogP5.72
TPSA82.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.55
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-(difluoromethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole;hydrobromide
CID 6603562
2-(4-Ethoxyphenyl)-4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 25589663
4-[[5-(4-Methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 2392016
2-(3,4-Dimethoxyphenyl)-4-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-1,3-thiazole
CID 7614378
(Z)-4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile
CID 135466287
4-(3,4-dimethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole
CID 2353877
4-[4-(difluoromethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole
CID 2353878
3-[(4-tert-butylphenoxy)methyl]-5-({[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl}sulfanyl)-4-methyl-4H-1,2,4-triazole
CID 17060407
3-(3,4-dimethoxybenzyl)-1-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole
CID 131919648
1-{[3-(2-Methoxyethoxy)phenyl]methyl}-5-methyl-3-{4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl}-1H-1,2,4-triazole
CID 86711943
3-((5-methyl-3-(4-(4-(trifluoromethoxy)phenyl)thiazol-2-yl)-1H-1,2,4-triazol-1-yl)methyl)phenol
CID 86711944
2-[5-Methyl-1-[(3-propoxyphenyl)methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole
CID 89989179

Frequently Asked Questions

What is the IUPAC name of ethane;2-[3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenoxy]ethanol?
The IUPAC name of ethane;2-[3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenoxy]ethanol (CID 144580745) is ethane;2-[3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenoxy]ethanol.
What is the SMILES notation for ethane;2-[3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenoxy]ethanol?
The canonical SMILES for ethane;2-[3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenoxy]ethanol is CC.Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)nn1Cc1cccc(OCCO)c1.
What is the InChIKey of ethane;2-[3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenoxy]ethanol?
The InChIKey is HBKGOUPJFCSVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O3S.C2H6/c1-14-26-20(28-29(14)12-15-3-2-4-18(11-15)31-10-9-30)21-27-19(13-33-21)16-5-7-17(8-6-16)32-22(23,24)25;1-2/h2-8,11,13,30H,9-10,12H2,1H3;1-2H3.
What are the key properties of ethane;2-[3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenoxy]ethanol?
ethane;2-[3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenoxy]ethanol has a molecular weight of 506.55 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenoxy]ethanol is sourced from PubChem (CID 144580745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).