tert-butyl 2-(5-phenyl-4-pyridin-4-yltriazol-1-yl)acetate

C19H20N4O2 — CID 134313439

IUPACtert-butyl 2-(5-phenyl-4-pyridin-4-yltriazol-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1nnc(-c2ccncc2)c1-c1ccccc1
InChIInChI=1S/C19H20N4O2/c1-19(2,3)25-16(24)13-23-18(15-7-5-4-6-8-15)17(21-22-23)14-9-11-20-12-10-14/h4-12H,13H2,1-3H3
InChIKeyFEHIYHUYDKMWFP-UHFFFAOYSA-N
MW336.40 g/mol
LogP3.35
Rot. Bonds4

About tert-butyl 2-(5-phenyl-4-pyridin-4-yltriazol-1-yl)acetate

tert-butyl 2-(5-phenyl-4-pyridin-4-yltriazol-1-yl)acetate (PubChem CID 134313439) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is tert-butyl 2-(5-phenyl-4-pyridin-4-yltriazol-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(5-phenyl-4-pyridin-4-yltriazol-1-yl)acetate
PubChem CID134313439
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Nametert-butyl 2-(5-phenyl-4-pyridin-4-yltriazol-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1nnc(-c2ccncc2)c1-c1ccccc1
InChIInChI=1S/C19H20N4O2/c1-19(2,3)25-16(24)13-23-18(15-7-5-4-6-8-15)17(21-22-23)14-9-11-20-12-10-14/h4-12H,13H2,1-3H3
InChIKeyFEHIYHUYDKMWFP-UHFFFAOYSA-N
XLogP3.35
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 2-(4,5-diphenyltriazol-1-yl)acetate
CID 59363132
ethyl 2-[5-[3-(2-ethoxy-2-oxoethyl)-5-phenyltriazol-4-yl]-4-phenyltriazol-1-yl]acetate
CID 102307382
2-(5-phenyl-4-pyridin-4-yltriazol-1-yl)-N-(4-pyridin-3-ylphenyl)acetamide
CID 134136406
(4,5-diphenyltriazol-1-yl)methanol
CID 174976406
8-(4,5-diphenyltriazol-1-yl)octanoic acid
CID 22916407
pentan-3-yl 2-[4,5-bis(4-chlorophenyl)triazol-1-yl]acetate
CID 59363183
2-(4-phenyl-5-pyridin-4-ylimidazol-1-yl)acetic acid
CID 70723096
1-(2-methylprop-2-enyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 82210601
methyl 2-[5-(4-methoxybenzoyl)-4-phenyltriazol-1-yl]acetate
CID 126087414
4-(4-fluorophenyl)-N-methyl-N-phenyl-5-pyridin-4-yltriazole-1-carboxamide
CID 10133916
2-(4-acetyl-5-phenyltriazol-1-yl)acetic acid
CID 82202879
tert-butyl 2-(3-ethylpyrazolo[5,4-c]pyridin-1-yl)acetate
CID 145446449

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-phenyl-4-pyridin-4-yltriazol-1-yl)acetate?
The IUPAC name of tert-butyl 2-(5-phenyl-4-pyridin-4-yltriazol-1-yl)acetate (CID 134313439) is tert-butyl 2-(5-phenyl-4-pyridin-4-yltriazol-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(5-phenyl-4-pyridin-4-yltriazol-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(5-phenyl-4-pyridin-4-yltriazol-1-yl)acetate is CC(C)(C)OC(=O)Cn1nnc(-c2ccncc2)c1-c1ccccc1.
What is the InChIKey of tert-butyl 2-(5-phenyl-4-pyridin-4-yltriazol-1-yl)acetate?
The InChIKey is FEHIYHUYDKMWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-19(2,3)25-16(24)13-23-18(15-7-5-4-6-8-15)17(21-22-23)14-9-11-20-12-10-14/h4-12H,13H2,1-3H3.
What are the key properties of tert-butyl 2-(5-phenyl-4-pyridin-4-yltriazol-1-yl)acetate?
tert-butyl 2-(5-phenyl-4-pyridin-4-yltriazol-1-yl)acetate has a molecular weight of 336.40 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-phenyl-4-pyridin-4-yltriazol-1-yl)acetate is sourced from PubChem (CID 134313439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).