ethyl 2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetate

C12H13N3O2 — CID 1486073

IUPACethyl 2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetate
SMILESCCOC(=O)Cc1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C12H13N3O2/c1-2-17-11(16)8-10-13-12(15-14-10)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,14,15)
InChIKeyZCFQBUMTWGIOCY-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.58
Rot. Bonds4

About ethyl 2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetate

ethyl 2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetate (PubChem CID 1486073) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl 2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetate
PubChem CID1486073
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Nameethyl 2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetate
SMILESCCOC(=O)Cc1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C12H13N3O2/c1-2-17-11(16)8-10-13-12(15-14-10)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,14,15)
InChIKeyZCFQBUMTWGIOCY-UHFFFAOYSA-N
XLogP1.58
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[5-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]acetate
CID 1483083
3-methyl-5-phenyl-1H-1,2,4-triazole
CID 594381
N-(5-phenyl-1H-1,2,4-triazol-3-yl)acetamide
CID 4247733
N-(3-phenyl-1H-1,2,4-triazol-5-yl)propanamide
CID 32460731
1H-1,2,4-Triazole-3-acetic acid, 5-[4-(1,1-dimethylethyl)phenyl]-
CID 9816620
N-(5-Phenyl-1H-1,2,4-triazol-3-yl)butanamide
CID 20974734
5-Phenyl-1H-[1,2,4]triazole-3-carboxylic acid methyl ester
CID 654883
3-Ethoxy-5-phenyl-1H-1,2,4-triazole
CID 12325080
propan-2-yl (Z)-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate
CID 58503692
ethyl 5-benzyl-1H-1,2,4-triazole-3-carboxylate
CID 59531741
5-phenyl-4H-1,2,4-triazole-3-carbaldehyde
CID 560811
(3-phenyl-1H-1,2,4-triazol-5-yl)methanol
CID 12229858

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetate?
The IUPAC name of ethyl 2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetate (CID 1486073) is ethyl 2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetate.
What is the SMILES notation for ethyl 2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetate?
The canonical SMILES for ethyl 2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetate is CCOC(=O)Cc1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of ethyl 2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetate?
The InChIKey is ZCFQBUMTWGIOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-2-17-11(16)8-10-13-12(15-14-10)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,14,15).
What are the key properties of ethyl 2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetate?
ethyl 2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetate has a molecular weight of 231.25 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetate is sourced from PubChem (CID 1486073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).