ethyl 5-methyl-1-(4-phenyl-1,2,5-oxadiazol-3-yl)triazole-4-carboxylate

C14H13N5O3 — CID 534110

IUPACethyl 5-methyl-1-(4-phenyl-1,2,5-oxadiazol-3-yl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2nonc2-c2ccccc2)c1C
InChIInChI=1S/C14H13N5O3/c1-3-21-14(20)11-9(2)19(18-15-11)13-12(16-22-17-13)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
InChIKeyGNTDNKYPZZGKJT-UHFFFAOYSA-N
MW299.29 g/mol
LogP1.80
Rot. Bonds4

About ethyl 5-methyl-1-(4-phenyl-1,2,5-oxadiazol-3-yl)triazole-4-carboxylate

ethyl 5-methyl-1-(4-phenyl-1,2,5-oxadiazol-3-yl)triazole-4-carboxylate (PubChem CID 534110) has the molecular formula C14H13N5O3 and a molecular weight of 299.29 g/mol. Its IUPAC name is ethyl 5-methyl-1-(4-phenyl-1,2,5-oxadiazol-3-yl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-(4-phenyl-1,2,5-oxadiazol-3-yl)triazole-4-carboxylate
PubChem CID534110
Molecular FormulaC14H13N5O3
Molecular Weight299.29 g/mol
Exact Mass299.10
IUPAC Nameethyl 5-methyl-1-(4-phenyl-1,2,5-oxadiazol-3-yl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2nonc2-c2ccccc2)c1C
InChIInChI=1S/C14H13N5O3/c1-3-21-14(20)11-9(2)19(18-15-11)13-12(16-22-17-13)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
InChIKeyGNTDNKYPZZGKJT-UHFFFAOYSA-N
XLogP1.80
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 1-(4-acetamido-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carboxylate
CID 697841
ethyl 5-methyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate
CID 102311928
ethyl 5-methyl-1-pyridin-4-yltriazole-4-carboxylate
CID 101043740
ethyl 4-phenylphthalazine-1-carboxylate
CID 102221733
ethyl 5-phenyl-1-propan-2-yltriazole-4-carboxylate
CID 103104608
1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazol-4-yl]ethanone
CID 539723
ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836208
ethyl 1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate
CID 43836315
ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)triazole-4-carboxylate
CID 1263575
ethyl 3-phenyl-1,2-oxazole-4-carboxylate
CID 871048
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carboxylic acid
CID 685156
ethyl 5-phenyl-1-(4-phenylselanylphenyl)triazole-4-carboxylate
CID 102311929

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-(4-phenyl-1,2,5-oxadiazol-3-yl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-1-(4-phenyl-1,2,5-oxadiazol-3-yl)triazole-4-carboxylate (CID 534110) is ethyl 5-methyl-1-(4-phenyl-1,2,5-oxadiazol-3-yl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-(4-phenyl-1,2,5-oxadiazol-3-yl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-(4-phenyl-1,2,5-oxadiazol-3-yl)triazole-4-carboxylate is CCOC(=O)c1nnn(-c2nonc2-c2ccccc2)c1C.
What is the InChIKey of ethyl 5-methyl-1-(4-phenyl-1,2,5-oxadiazol-3-yl)triazole-4-carboxylate?
The InChIKey is GNTDNKYPZZGKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3/c1-3-21-14(20)11-9(2)19(18-15-11)13-12(16-22-17-13)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 5-methyl-1-(4-phenyl-1,2,5-oxadiazol-3-yl)triazole-4-carboxylate?
ethyl 5-methyl-1-(4-phenyl-1,2,5-oxadiazol-3-yl)triazole-4-carboxylate has a molecular weight of 299.29 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-(4-phenyl-1,2,5-oxadiazol-3-yl)triazole-4-carboxylate is sourced from PubChem (CID 534110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).