ethyl 1-pyridin-3-yltriazole-4-carboxylate;1-pyridin-3-yltriazole-4-carboxylic acid

C18H16N8O4 — CID 159676411

IUPACethyl 1-pyridin-3-yltriazole-4-carboxylate;1-pyridin-3-yltriazole-4-carboxylic acid
SMILESCCOC(=O)c1cn(-c2cccnc2)nn1.O=C(O)c1cn(-c2cccnc2)nn1
InChIInChI=1S/C10H10N4O2.C8H6N4O2/c1-2-16-10(15)9-7-14(13-12-9)8-4-3-5-11-6-8;13-8(14)7-5-12(11-10-7)6-2-1-3-9-4-6/h3-7H,2H2,1H3;1-5H,(H,13,14)
InChIKeyMUQOFMFZRDDBIC-UHFFFAOYSA-N
MW408.38 g/mol
LogP1.20
Rot. Bonds5

About ethyl 1-pyridin-3-yltriazole-4-carboxylate;1-pyridin-3-yltriazole-4-carboxylic acid

ethyl 1-pyridin-3-yltriazole-4-carboxylate;1-pyridin-3-yltriazole-4-carboxylic acid (PubChem CID 159676411) has the molecular formula C18H16N8O4 and a molecular weight of 408.38 g/mol. Its IUPAC name is ethyl 1-pyridin-3-yltriazole-4-carboxylate;1-pyridin-3-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Nameethyl 1-pyridin-3-yltriazole-4-carboxylate;1-pyridin-3-yltriazole-4-carboxylic acid
PubChem CID159676411
Molecular FormulaC18H16N8O4
Molecular Weight408.38 g/mol
Exact Mass408.13
IUPAC Nameethyl 1-pyridin-3-yltriazole-4-carboxylate;1-pyridin-3-yltriazole-4-carboxylic acid
SMILESCCOC(=O)c1cn(-c2cccnc2)nn1.O=C(O)c1cn(-c2cccnc2)nn1
InChIInChI=1S/C10H10N4O2.C8H6N4O2/c1-2-16-10(15)9-7-14(13-12-9)8-4-3-5-11-6-8;13-8(14)7-5-12(11-10-7)6-2-1-3-9-4-6/h3-7H,2H2,1H3;1-5H,(H,13,14)
InChIKeyMUQOFMFZRDDBIC-UHFFFAOYSA-N
XLogP1.20
TPSA150.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.38
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-pyridin-3-yltriazole-4-carboxylate;1-pyridin-3-yltriazole-4-carboxylic acid?
The IUPAC name of ethyl 1-pyridin-3-yltriazole-4-carboxylate;1-pyridin-3-yltriazole-4-carboxylic acid (CID 159676411) is ethyl 1-pyridin-3-yltriazole-4-carboxylate;1-pyridin-3-yltriazole-4-carboxylic acid.
What is the SMILES notation for ethyl 1-pyridin-3-yltriazole-4-carboxylate;1-pyridin-3-yltriazole-4-carboxylic acid?
The canonical SMILES for ethyl 1-pyridin-3-yltriazole-4-carboxylate;1-pyridin-3-yltriazole-4-carboxylic acid is CCOC(=O)c1cn(-c2cccnc2)nn1.O=C(O)c1cn(-c2cccnc2)nn1.
What is the InChIKey of ethyl 1-pyridin-3-yltriazole-4-carboxylate;1-pyridin-3-yltriazole-4-carboxylic acid?
The InChIKey is MUQOFMFZRDDBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2.C8H6N4O2/c1-2-16-10(15)9-7-14(13-12-9)8-4-3-5-11-6-8;13-8(14)7-5-12(11-10-7)6-2-1-3-9-4-6/h3-7H,2H2,1H3;1-5H,(H,13,14).
What are the key properties of ethyl 1-pyridin-3-yltriazole-4-carboxylate;1-pyridin-3-yltriazole-4-carboxylic acid?
ethyl 1-pyridin-3-yltriazole-4-carboxylate;1-pyridin-3-yltriazole-4-carboxylic acid has a molecular weight of 408.38 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-pyridin-3-yltriazole-4-carboxylate;1-pyridin-3-yltriazole-4-carboxylic acid is sourced from PubChem (CID 159676411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).