ethyl 5-(1-ethyltriazol-4-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]pentanoate

C19H24F3N3O3 — CID 118170330

IUPACethyl 5-(1-ethyltriazol-4-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]pentanoate
SMILESCCOC(=O)CC(CCc1cn(CC)nn1)c1ccc(C(F)(F)F)c(CO)c1
InChIInChI=1S/C19H24F3N3O3/c1-3-25-11-16(23-24-25)7-5-14(10-18(27)28-4-2)13-6-8-17(19(20,21)22)15(9-13)12-26/h6,8-9,11,14,26H,3-5,7,10,12H2,1-2H3
InChIKeyYSQDZQQALBRRTH-UHFFFAOYSA-N
MW399.41 g/mol
LogP3.48
Rot. Bonds9

About ethyl 5-(1-ethyltriazol-4-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]pentanoate

ethyl 5-(1-ethyltriazol-4-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]pentanoate (PubChem CID 118170330) has the molecular formula C19H24F3N3O3 and a molecular weight of 399.41 g/mol. Its IUPAC name is ethyl 5-(1-ethyltriazol-4-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]pentanoate.

Molecular Properties

Compound Nameethyl 5-(1-ethyltriazol-4-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]pentanoate
PubChem CID118170330
Molecular FormulaC19H24F3N3O3
Molecular Weight399.41 g/mol
Exact Mass399.18
IUPAC Nameethyl 5-(1-ethyltriazol-4-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]pentanoate
SMILESCCOC(=O)CC(CCc1cn(CC)nn1)c1ccc(C(F)(F)F)c(CO)c1
InChIInChI=1S/C19H24F3N3O3/c1-3-25-11-16(23-24-25)7-5-14(10-18(27)28-4-2)13-6-8-17(19(20,21)22)15(9-13)12-26/h6,8-9,11,14,26H,3-5,7,10,12H2,1-2H3
InChIKeyYSQDZQQALBRRTH-UHFFFAOYSA-N
XLogP3.48
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1-Ethyltriazol-4-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]pentanoic acid
CID 118170621
Ethyl 5-(1-ethyltriazol-4-yl)-3-[4-(fluoromethyl)-3-(hydroxymethyl)phenyl]pentanoate
CID 122662538
Ethyl 3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoate
CID 126720517
3-[2-[(4-Methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoic acid
CID 126720544
Ethyl 3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoro-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 135123186
14-[4-[3,4-Bis(trifluoromethyl)phenyl]triazol-1-yl]tetradecanoic acid
CID 148257206
benzyl (Z)-5-(1-ethyl-5-prop-1-en-2-yltriazol-4-yl)-5-fluoro-3-[3-(hydroxymethyl)-4-methylphenyl]-4-methylpent-4-enoate
CID 156097762
(6R)-3-[4-[4-(5-fluoro-2-methylidenepentyl)phenyl]-3-methylphenyl]-6-[[4-(hydroxymethyl)triazol-1-yl]methyl]oxan-2-one
CID 163627012
4-[[1-(2-Fluoro-2-methylpropyl)triazol-4-yl]methyl]benzoic acid
CID 175182719
4-(3-Propyltriazol-4-yl)-2-(trifluoromethyl)benzoic acid
CID 107333296
3-[4-[Hydroxy-[3-(trifluoromethyl)phenyl]methyl]triazol-1-yl]propanoic acid
CID 167772310
4-[[4-(4,4-Difluorocyclohexyl)triazol-1-yl]methyl]benzoic acid
CID 167970949

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-ethyltriazol-4-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]pentanoate?
The IUPAC name of ethyl 5-(1-ethyltriazol-4-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]pentanoate (CID 118170330) is ethyl 5-(1-ethyltriazol-4-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]pentanoate.
What is the SMILES notation for ethyl 5-(1-ethyltriazol-4-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]pentanoate?
The canonical SMILES for ethyl 5-(1-ethyltriazol-4-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]pentanoate is CCOC(=O)CC(CCc1cn(CC)nn1)c1ccc(C(F)(F)F)c(CO)c1.
What is the InChIKey of ethyl 5-(1-ethyltriazol-4-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]pentanoate?
The InChIKey is YSQDZQQALBRRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O3/c1-3-25-11-16(23-24-25)7-5-14(10-18(27)28-4-2)13-6-8-17(19(20,21)22)15(9-13)12-26/h6,8-9,11,14,26H,3-5,7,10,12H2,1-2H3.
What are the key properties of ethyl 5-(1-ethyltriazol-4-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]pentanoate?
ethyl 5-(1-ethyltriazol-4-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]pentanoate has a molecular weight of 399.41 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1-ethyltriazol-4-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]pentanoate is sourced from PubChem (CID 118170330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).