ethyl (3S)-3-hydroxy-4-[4-(5-methyl-2-pyridinyl)triazol-1-yl]butanoate

C14H18N4O3 — CID 166263679

IUPACethyl (3S)-3-hydroxy-4-[4-(5-methyl-2-pyridinyl)triazol-1-yl]butanoate
SMILESCCOC(=O)C[C@H](O)Cn1cc(-c2ccc(C)cn2)nn1
InChIInChI=1S/C14H18N4O3/c1-3-21-14(20)6-11(19)8-18-9-13(16-17-18)12-5-4-10(2)7-15-12/h4-5,7,9,11,19H,3,6,8H2,1-2H3/t11-/m0/s1
InChIKeyTULVQKVTGHZHJY-NSHDSACASA-N
MW290.32 g/mol
LogP0.96
Rot. Bonds6

About ethyl (3S)-3-hydroxy-4-[4-(5-methyl-2-pyridinyl)triazol-1-yl]butanoate

ethyl (3S)-3-hydroxy-4-[4-(5-methyl-2-pyridinyl)triazol-1-yl]butanoate (PubChem CID 166263679) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is ethyl (3S)-3-hydroxy-4-[4-(5-methyl-2-pyridinyl)triazol-1-yl]butanoate.

Molecular Properties

Compound Nameethyl (3S)-3-hydroxy-4-[4-(5-methyl-2-pyridinyl)triazol-1-yl]butanoate
PubChem CID166263679
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Nameethyl (3S)-3-hydroxy-4-[4-(5-methyl-2-pyridinyl)triazol-1-yl]butanoate
SMILESCCOC(=O)C[C@H](O)Cn1cc(-c2ccc(C)cn2)nn1
InChIInChI=1S/C14H18N4O3/c1-3-21-14(20)6-11(19)8-18-9-13(16-17-18)12-5-4-10(2)7-15-12/h4-5,7,9,11,19H,3,6,8H2,1-2H3/t11-/m0/s1
InChIKeyTULVQKVTGHZHJY-NSHDSACASA-N
XLogP0.96
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-(4-bromopyrazol-1-yl)-3-hydroxybutanoate
CID 82775509
ethyl 4-(4-chloro-3-methylpyrazol-1-yl)-3-hydroxybutanoate
CID 82776989
2-[4-(4-methylphenyl)triazol-1-yl]ethane-1,1-diol
CID 134693308
(2S)-1-amino-3-[4-(4-ethoxyphenyl)triazol-1-yl]propan-2-ol
CID 156767774
ethyl (3R)-3-amino-3-(5-methyl-2-pyridinyl)propanoate
CID 81311502
ethyl 3-hydroxy-4-(6-methylindol-1-yl)butanoate
CID 82777232
ethyl (3S)-3-hydroxy-4-(4-methylphenoxy)butanoate
CID 129404710
ethyl 4-[3-(dimethylcarbamoyl)pyrazol-1-yl]-3-hydroxybutanoate
CID 82778571
ethyl 3-[4-(5-methyl-2-pyridinyl)phenyl]propanoate
CID 67182542
ethyl 3-[4-(3,4-dimethoxyphenyl)triazol-1-yl]-2-hydroxypropanoate
CID 165488718
(2S)-2-amino-3-[4-(2-ethoxy-2-oxoethyl)triazol-1-yl]propanoic acid
CID 102148876
ethyl 2-[4-(4-methoxyphenyl)triazol-1-yl]acetate
CID 135563871

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-hydroxy-4-[4-(5-methyl-2-pyridinyl)triazol-1-yl]butanoate?
The IUPAC name of ethyl (3S)-3-hydroxy-4-[4-(5-methyl-2-pyridinyl)triazol-1-yl]butanoate (CID 166263679) is ethyl (3S)-3-hydroxy-4-[4-(5-methyl-2-pyridinyl)triazol-1-yl]butanoate.
What is the SMILES notation for ethyl (3S)-3-hydroxy-4-[4-(5-methyl-2-pyridinyl)triazol-1-yl]butanoate?
The canonical SMILES for ethyl (3S)-3-hydroxy-4-[4-(5-methyl-2-pyridinyl)triazol-1-yl]butanoate is CCOC(=O)C[C@H](O)Cn1cc(-c2ccc(C)cn2)nn1.
What is the InChIKey of ethyl (3S)-3-hydroxy-4-[4-(5-methyl-2-pyridinyl)triazol-1-yl]butanoate?
The InChIKey is TULVQKVTGHZHJY-NSHDSACASA-N. The full InChI is InChI=1S/C14H18N4O3/c1-3-21-14(20)6-11(19)8-18-9-13(16-17-18)12-5-4-10(2)7-15-12/h4-5,7,9,11,19H,3,6,8H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl (3S)-3-hydroxy-4-[4-(5-methyl-2-pyridinyl)triazol-1-yl]butanoate?
ethyl (3S)-3-hydroxy-4-[4-(5-methyl-2-pyridinyl)triazol-1-yl]butanoate has a molecular weight of 290.32 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-hydroxy-4-[4-(5-methyl-2-pyridinyl)triazol-1-yl]butanoate is sourced from PubChem (CID 166263679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).