5-(1-ethyltriazol-4-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]pentanoic acid

C17H20F3N3O3 — CID 118170621

IUPAC5-(1-ethyltriazol-4-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]pentanoic acid
SMILESCCn1cc(CCC(CC(=O)O)c2ccc(C(F)(F)F)c(CO)c2)nn1
InChIInChI=1S/C17H20F3N3O3/c1-2-23-9-14(21-22-23)5-3-12(8-16(25)26)11-4-6-15(17(18,19)20)13(7-11)10-24/h4,6-7,9,12,24H,2-3,5,8,10H2,1H3,(H,25,26)
InChIKeyRHOODEKSLKYUOU-UHFFFAOYSA-N
MW371.36 g/mol
LogP3.00
Rot. Bonds8

About 5-(1-ethyltriazol-4-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]pentanoic acid

5-(1-ethyltriazol-4-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]pentanoic acid (PubChem CID 118170621) has the molecular formula C17H20F3N3O3 and a molecular weight of 371.36 g/mol. Its IUPAC name is 5-(1-ethyltriazol-4-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]pentanoic acid.

Molecular Properties

Compound Name5-(1-ethyltriazol-4-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]pentanoic acid
PubChem CID118170621
Molecular FormulaC17H20F3N3O3
Molecular Weight371.36 g/mol
Exact Mass371.15
IUPAC Name5-(1-ethyltriazol-4-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]pentanoic acid
SMILESCCn1cc(CCC(CC(=O)O)c2ccc(C(F)(F)F)c(CO)c2)nn1
InChIInChI=1S/C17H20F3N3O3/c1-2-23-9-14(21-22-23)5-3-12(8-16(25)26)11-4-6-15(17(18,19)20)13(7-11)10-24/h4,6-7,9,12,24H,2-3,5,8,10H2,1H3,(H,25,26)
InChIKeyRHOODEKSLKYUOU-UHFFFAOYSA-N
XLogP3.00
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 5-(1-ethyltriazol-4-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]pentanoate
CID 118170330
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-(2,2,2-Trifluoroethyl)triazol-4-yl]benzoic acid
CID 170942916
4-[[1-(2-Fluoro-2-methylpropyl)triazol-4-yl]methyl]benzoic acid
CID 175182719
2-(1-Methyltriazol-4-yl)-1-[4-(trifluoromethyl)phenyl]ethanol
CID 107045879
2-(1-Methyltriazol-4-yl)-1-[2-(trifluoromethyl)phenyl]ethanol
CID 107045891

Frequently Asked Questions

What is the IUPAC name of 5-(1-ethyltriazol-4-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]pentanoic acid?
The IUPAC name of 5-(1-ethyltriazol-4-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]pentanoic acid (CID 118170621) is 5-(1-ethyltriazol-4-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]pentanoic acid.
What is the SMILES notation for 5-(1-ethyltriazol-4-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]pentanoic acid?
The canonical SMILES for 5-(1-ethyltriazol-4-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]pentanoic acid is CCn1cc(CCC(CC(=O)O)c2ccc(C(F)(F)F)c(CO)c2)nn1.
What is the InChIKey of 5-(1-ethyltriazol-4-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]pentanoic acid?
The InChIKey is RHOODEKSLKYUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O3/c1-2-23-9-14(21-22-23)5-3-12(8-16(25)26)11-4-6-15(17(18,19)20)13(7-11)10-24/h4,6-7,9,12,24H,2-3,5,8,10H2,1H3,(H,25,26).
What are the key properties of 5-(1-ethyltriazol-4-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]pentanoic acid?
5-(1-ethyltriazol-4-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]pentanoic acid has a molecular weight of 371.36 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethyltriazol-4-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]pentanoic acid is sourced from PubChem (CID 118170621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).