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

C22H21F3N4O2S — CID 144580718

IUPACethane;3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenol
SMILESCC.Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)nn1Cc1cccc(O)c1
InChIInChI=1S/C20H15F3N4O2S.C2H6/c1-12-24-18(26-27(12)10-13-3-2-4-15(28)9-13)19-25-17(11-30-19)14-5-7-16(8-6-14)29-20(21,22)23;1-2/h2-9,11,28H,10H2,1H3;1-2H3
InChIKeyKDWGXVVDWFTGTR-UHFFFAOYSA-N
MW462.50 g/mol
LogP6.06
Rot. Bonds5

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

ethane;3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenol (PubChem CID 144580718) has the molecular formula C22H21F3N4O2S and a molecular weight of 462.50 g/mol. Its IUPAC name is ethane;3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenol.

Molecular Properties

Compound Nameethane;3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenol
PubChem CID144580718
Molecular FormulaC22H21F3N4O2S
Molecular Weight462.50 g/mol
Exact Mass462.13
IUPAC Nameethane;3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenol
SMILESCC.Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)nn1Cc1cccc(O)c1
InChIInChI=1S/C20H15F3N4O2S.C2H6/c1-12-24-18(26-27(12)10-13-3-2-4-15(28)9-13)19-25-17(11-30-19)14-5-7-16(8-6-14)29-20(21,22)23;1-2/h2-9,11,28H,10H2,1H3;1-2H3
InChIKeyKDWGXVVDWFTGTR-UHFFFAOYSA-N
XLogP6.06
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.50
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-methoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole
CID 2354223
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-(3,4-dimethoxybenzyl)-1-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole
CID 131919648
4-[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]phenol
CID 59889632
4-[3-[4-Ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]thiadiazole
CID 69551998
2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-(4-(trifluoromethoxy)phenyl)thiazole
CID 86711940

Frequently Asked Questions

What is the IUPAC name of ethane;3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenol?
The IUPAC name of ethane;3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenol (CID 144580718) is ethane;3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenol.
What is the SMILES notation for ethane;3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenol?
The canonical SMILES for ethane;3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenol is CC.Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)nn1Cc1cccc(O)c1.
What is the InChIKey of ethane;3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenol?
The InChIKey is KDWGXVVDWFTGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O2S.C2H6/c1-12-24-18(26-27(12)10-13-3-2-4-15(28)9-13)19-25-17(11-30-19)14-5-7-16(8-6-14)29-20(21,22)23;1-2/h2-9,11,28H,10H2,1H3;1-2H3.
What are the key properties of ethane;3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenol?
ethane;3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenol has a molecular weight of 462.50 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenol is sourced from PubChem (CID 144580718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).