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

C18H17N3O2 — CID 652025

IUPACethyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate
SMILESCCOC(=O)Cn1nc(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C18H17N3O2/c1-2-23-16(22)13-21-18(15-11-7-4-8-12-15)19-17(20-21)14-9-5-3-6-10-14/h3-12H,2,13H2,1H3
InChIKeyNUHOOPVZCRNWQQ-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.18
Rot. Bonds5

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

ethyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate (PubChem CID 652025) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate
PubChem CID652025
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Nameethyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate
SMILESCCOC(=O)Cn1nc(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C18H17N3O2/c1-2-23-16(22)13-21-18(15-11-7-4-8-12-15)19-17(20-21)14-9-5-3-6-10-14/h3-12H,2,13H2,1H3
InChIKeyNUHOOPVZCRNWQQ-UHFFFAOYSA-N
XLogP3.18
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2-Methoxy-ethyl)-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid isopropyl ester
CID 648206
N-benzyl-1-(methoxyacetyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 978166
9-Methyl-2-phenyl-5,9-dihydro-[1,2,4]triazolo[5,1-a]isoquinoline-6-carboxylic acid methyl ester
CID 44311471
2-(3,5-diphenyl-1H-1,2,4-triazol-1-yl)acetamide
CID 855851
ethyl (5-phenyl-1H-tetrazol-1-yl)acetate
CID 676942
(3,5-Diphenyl-[1,2,4]triazol-1-yl)-acetic acid cyclohexyl ester
CID 1206498
1-Butyl-3,5-diphenyl-1,2,4-triazole
CID 155554454
1-Ethyl-3,5-diphenyl-1,2,4-triazole
CID 13806941
ethyl 5-(4-chlorophenyl)-1-methyl-1H-1,2,4-triazole-3-carboxylate
CID 63382333
1H-1,2,4-Triazole-5-carboxylic acid, 3-(4-chlorophenyl)-1-methyl-, ethyl ester
CID 100764384
2-(3-phenyl-1H-1,2,4-triazol-1-yl)acetic acid
CID 71695549
2-(3,5-Diphenyl-[1,2,4]triazol-1-yl)-1-morpholin-4-yl-ethanone
CID 654746

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate?
The IUPAC name of ethyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate (CID 652025) is ethyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for ethyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate is CCOC(=O)Cn1nc(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate?
The InChIKey is NUHOOPVZCRNWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-2-23-16(22)13-21-18(15-11-7-4-8-12-15)19-17(20-21)14-9-5-3-6-10-14/h3-12H,2,13H2,1H3.
What are the key properties of ethyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate?
ethyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate has a molecular weight of 307.35 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 652025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).