ethyl 3-[3-(hydroxymethyl)-4-methylphenyl]-5-(1-methyltriazol-4-yl)pentanoate

C18H25N3O3 — CID 118170112

IUPACethyl 3-[3-(hydroxymethyl)-4-methylphenyl]-5-(1-methyltriazol-4-yl)pentanoate
SMILESCCOC(=O)CC(CCc1cn(C)nn1)c1ccc(C)c(CO)c1
InChIInChI=1S/C18H25N3O3/c1-4-24-18(23)10-15(7-8-17-11-21(3)20-19-17)14-6-5-13(2)16(9-14)12-22/h5-6,9,11,15,22H,4,7-8,10,12H2,1-3H3
InChIKeyKMIDBSKNIISQLC-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.29
Rot. Bonds8

About ethyl 3-[3-(hydroxymethyl)-4-methylphenyl]-5-(1-methyltriazol-4-yl)pentanoate

ethyl 3-[3-(hydroxymethyl)-4-methylphenyl]-5-(1-methyltriazol-4-yl)pentanoate (PubChem CID 118170112) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is ethyl 3-[3-(hydroxymethyl)-4-methylphenyl]-5-(1-methyltriazol-4-yl)pentanoate.

Molecular Properties

Compound Nameethyl 3-[3-(hydroxymethyl)-4-methylphenyl]-5-(1-methyltriazol-4-yl)pentanoate
PubChem CID118170112
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Nameethyl 3-[3-(hydroxymethyl)-4-methylphenyl]-5-(1-methyltriazol-4-yl)pentanoate
SMILESCCOC(=O)CC(CCc1cn(C)nn1)c1ccc(C)c(CO)c1
InChIInChI=1S/C18H25N3O3/c1-4-24-18(23)10-15(7-8-17-11-21(3)20-19-17)14-6-5-13(2)16(9-14)12-22/h5-6,9,11,15,22H,4,7-8,10,12H2,1-3H3
InChIKeyKMIDBSKNIISQLC-UHFFFAOYSA-N
XLogP2.29
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.29
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 4-[3-methyl-2-(1-octyltriazol-4-yl)phenyl]benzoate
CID 101514066
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 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
Ethyl 3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoro-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 135123186
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
[8-(1-Methyltriazol-4-yl)-2-phenyloctan-3-yl] acetate
CID 58481939

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(hydroxymethyl)-4-methylphenyl]-5-(1-methyltriazol-4-yl)pentanoate?
The IUPAC name of ethyl 3-[3-(hydroxymethyl)-4-methylphenyl]-5-(1-methyltriazol-4-yl)pentanoate (CID 118170112) is ethyl 3-[3-(hydroxymethyl)-4-methylphenyl]-5-(1-methyltriazol-4-yl)pentanoate.
What is the SMILES notation for ethyl 3-[3-(hydroxymethyl)-4-methylphenyl]-5-(1-methyltriazol-4-yl)pentanoate?
The canonical SMILES for ethyl 3-[3-(hydroxymethyl)-4-methylphenyl]-5-(1-methyltriazol-4-yl)pentanoate is CCOC(=O)CC(CCc1cn(C)nn1)c1ccc(C)c(CO)c1.
What is the InChIKey of ethyl 3-[3-(hydroxymethyl)-4-methylphenyl]-5-(1-methyltriazol-4-yl)pentanoate?
The InChIKey is KMIDBSKNIISQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-4-24-18(23)10-15(7-8-17-11-21(3)20-19-17)14-6-5-13(2)16(9-14)12-22/h5-6,9,11,15,22H,4,7-8,10,12H2,1-3H3.
What are the key properties of ethyl 3-[3-(hydroxymethyl)-4-methylphenyl]-5-(1-methyltriazol-4-yl)pentanoate?
ethyl 3-[3-(hydroxymethyl)-4-methylphenyl]-5-(1-methyltriazol-4-yl)pentanoate has a molecular weight of 331.42 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(hydroxymethyl)-4-methylphenyl]-5-(1-methyltriazol-4-yl)pentanoate is sourced from PubChem (CID 118170112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).