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

C19H26FN3O3 — CID 122662538

IUPACethyl 5-(1-ethyltriazol-4-yl)-3-[4-(fluoromethyl)-3-(hydroxymethyl)phenyl]pentanoate
SMILESCCOC(=O)CC(CCc1cn(CC)nn1)c1ccc(CF)c(CO)c1
InChIInChI=1S/C19H26FN3O3/c1-3-23-12-18(21-22-23)8-7-15(10-19(25)26-4-2)14-5-6-16(11-20)17(9-14)13-24/h5-6,9,12,15,24H,3-4,7-8,10-11,13H2,1-2H3
InChIKeyBYQIJPZIBAQCJF-UHFFFAOYSA-N
MW363.43 g/mol
LogP2.93
Rot. Bonds10

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

ethyl 5-(1-ethyltriazol-4-yl)-3-[4-(fluoromethyl)-3-(hydroxymethyl)phenyl]pentanoate (PubChem CID 122662538) has the molecular formula C19H26FN3O3 and a molecular weight of 363.43 g/mol. Its IUPAC name is ethyl 5-(1-ethyltriazol-4-yl)-3-[4-(fluoromethyl)-3-(hydroxymethyl)phenyl]pentanoate.

Molecular Properties

Compound Nameethyl 5-(1-ethyltriazol-4-yl)-3-[4-(fluoromethyl)-3-(hydroxymethyl)phenyl]pentanoate
PubChem CID122662538
Molecular FormulaC19H26FN3O3
Molecular Weight363.43 g/mol
Exact Mass363.20
IUPAC Nameethyl 5-(1-ethyltriazol-4-yl)-3-[4-(fluoromethyl)-3-(hydroxymethyl)phenyl]pentanoate
SMILESCCOC(=O)CC(CCc1cn(CC)nn1)c1ccc(CF)c(CO)c1
InChIInChI=1S/C19H26FN3O3/c1-3-23-12-18(21-22-23)8-7-15(10-19(25)26-4-2)14-5-6-16(11-20)17(9-14)13-24/h5-6,9,12,15,24H,3-4,7-8,10-11,13H2,1-2H3
InChIKeyBYQIJPZIBAQCJF-UHFFFAOYSA-N
XLogP2.93
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-[4-[hydroxy(naphthalen-2-yl)methyl]triazol-1-yl]acetate
CID 134135914
Ethyl 5-(1-ethyltriazol-4-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]pentanoate
CID 118170330
5-(1-Ethyltriazol-4-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]pentanoic acid
CID 118170621
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
2-[4-[(4-Butyltriazol-1-yl)methyl]phenyl]benzoic acid
CID 14987329
6-O-tert-butyl 1-O-prop-2-ynyl 5-[2-[4-[2-[3,5-bis(hydroxymethyl)phenyl]ethyl]triazol-1-yl]butan-2-yl]-3-ethyl-2,2,3-trimethylhexanedioate
CID 89228221

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-ethyltriazol-4-yl)-3-[4-(fluoromethyl)-3-(hydroxymethyl)phenyl]pentanoate?
The IUPAC name of ethyl 5-(1-ethyltriazol-4-yl)-3-[4-(fluoromethyl)-3-(hydroxymethyl)phenyl]pentanoate (CID 122662538) is ethyl 5-(1-ethyltriazol-4-yl)-3-[4-(fluoromethyl)-3-(hydroxymethyl)phenyl]pentanoate.
What is the SMILES notation for ethyl 5-(1-ethyltriazol-4-yl)-3-[4-(fluoromethyl)-3-(hydroxymethyl)phenyl]pentanoate?
The canonical SMILES for ethyl 5-(1-ethyltriazol-4-yl)-3-[4-(fluoromethyl)-3-(hydroxymethyl)phenyl]pentanoate is CCOC(=O)CC(CCc1cn(CC)nn1)c1ccc(CF)c(CO)c1.
What is the InChIKey of ethyl 5-(1-ethyltriazol-4-yl)-3-[4-(fluoromethyl)-3-(hydroxymethyl)phenyl]pentanoate?
The InChIKey is BYQIJPZIBAQCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O3/c1-3-23-12-18(21-22-23)8-7-15(10-19(25)26-4-2)14-5-6-16(11-20)17(9-14)13-24/h5-6,9,12,15,24H,3-4,7-8,10-11,13H2,1-2H3.
What are the key properties of ethyl 5-(1-ethyltriazol-4-yl)-3-[4-(fluoromethyl)-3-(hydroxymethyl)phenyl]pentanoate?
ethyl 5-(1-ethyltriazol-4-yl)-3-[4-(fluoromethyl)-3-(hydroxymethyl)phenyl]pentanoate has a molecular weight of 363.43 g/mol, XLogP of 2.93, 10 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-[4-(fluoromethyl)-3-(hydroxymethyl)phenyl]pentanoate is sourced from PubChem (CID 122662538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).