benzyl 2-(4,5-dimethyl-1,2,4-triazol-3-yl)propanoate

C14H17N3O2 — CID 166954415

IUPACbenzyl 2-(4,5-dimethyl-1,2,4-triazol-3-yl)propanoate
SMILESCc1nnc(C(C)C(=O)OCc2ccccc2)n1C
InChIInChI=1S/C14H17N3O2/c1-10(13-16-15-11(2)17(13)3)14(18)19-9-12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3
InChIKeyUOMUJZHJAFSMQP-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.97
Rot. Bonds4

About benzyl 2-(4,5-dimethyl-1,2,4-triazol-3-yl)propanoate

benzyl 2-(4,5-dimethyl-1,2,4-triazol-3-yl)propanoate (PubChem CID 166954415) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is benzyl 2-(4,5-dimethyl-1,2,4-triazol-3-yl)propanoate.

Molecular Properties

Compound Namebenzyl 2-(4,5-dimethyl-1,2,4-triazol-3-yl)propanoate
PubChem CID166954415
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Namebenzyl 2-(4,5-dimethyl-1,2,4-triazol-3-yl)propanoate
SMILESCc1nnc(C(C)C(=O)OCc2ccccc2)n1C
InChIInChI=1S/C14H17N3O2/c1-10(13-16-15-11(2)17(13)3)14(18)19-9-12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3
InChIKeyUOMUJZHJAFSMQP-UHFFFAOYSA-N
XLogP1.97
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylpropanoate
CID 166786253
benzyl 2-(1-methylpyrazol-3-yl)propanoate
CID 173104596
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl 4-amino-3-benzyl-2-methyl-4-oxobutanoate
CID 90829390
benzyl (2S,3S)-2-amino-3-hydroxybutanoate;hydrochloride
CID 119032008
benzyl 3-hydroxybutanoate
CID 562226
benzyl (2R)-2-methyl-3-oxobutanoate
CID 101065434
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl 2-methyl-3-oxo-4-phenylmethoxybutanoate
CID 11045191
benzyl (2S,3R)-2-carbamoyl-3-hydroxybutanoate
CID 22843274
benzyl (2R)-2-(5-ethyl-6-methyl-3-pyridinyl)propanoate
CID 170008237
benzyl 2-acetyl-3-oxobutanoate
CID 15496135

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4,5-dimethyl-1,2,4-triazol-3-yl)propanoate?
The IUPAC name of benzyl 2-(4,5-dimethyl-1,2,4-triazol-3-yl)propanoate (CID 166954415) is benzyl 2-(4,5-dimethyl-1,2,4-triazol-3-yl)propanoate.
What is the SMILES notation for benzyl 2-(4,5-dimethyl-1,2,4-triazol-3-yl)propanoate?
The canonical SMILES for benzyl 2-(4,5-dimethyl-1,2,4-triazol-3-yl)propanoate is Cc1nnc(C(C)C(=O)OCc2ccccc2)n1C.
What is the InChIKey of benzyl 2-(4,5-dimethyl-1,2,4-triazol-3-yl)propanoate?
The InChIKey is UOMUJZHJAFSMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-10(13-16-15-11(2)17(13)3)14(18)19-9-12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3.
What are the key properties of benzyl 2-(4,5-dimethyl-1,2,4-triazol-3-yl)propanoate?
benzyl 2-(4,5-dimethyl-1,2,4-triazol-3-yl)propanoate has a molecular weight of 259.31 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4,5-dimethyl-1,2,4-triazol-3-yl)propanoate is sourced from PubChem (CID 166954415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).