ethyl 2-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylate

C11H8ClF3N4O2 — CID 97057550

IUPACethyl 2-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nn(-c2ncccc2Cl)nc1C(F)(F)F
InChIInChI=1S/C11H8ClF3N4O2/c1-2-21-10(20)7-8(11(13,14)15)18-19(17-7)9-6(12)4-3-5-16-9/h3-5H,2H2,1H3
InChIKeyWRCRKHBCLQJRHK-UHFFFAOYSA-N
MW320.66 g/mol
LogP2.51
Rot. Bonds3

About ethyl 2-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylate

ethyl 2-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylate (PubChem CID 97057550) has the molecular formula C11H8ClF3N4O2 and a molecular weight of 320.66 g/mol. Its IUPAC name is ethyl 2-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylate
PubChem CID97057550
Molecular FormulaC11H8ClF3N4O2
Molecular Weight320.66 g/mol
Exact Mass320.03
IUPAC Nameethyl 2-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nn(-c2ncccc2Cl)nc1C(F)(F)F
InChIInChI=1S/C11H8ClF3N4O2/c1-2-21-10(20)7-8(11(13,14)15)18-19(17-7)9-6(12)4-3-5-16-9/h3-5H,2H2,1H3
InChIKeyWRCRKHBCLQJRHK-UHFFFAOYSA-N
XLogP2.51
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.66
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 2-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylate (CID 97057550) is ethyl 2-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 2-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylate is CCOC(=O)c1nn(-c2ncccc2Cl)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylate?
The InChIKey is WRCRKHBCLQJRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3N4O2/c1-2-21-10(20)7-8(11(13,14)15)18-19(17-7)9-6(12)4-3-5-16-9/h3-5H,2H2,1H3.
What are the key properties of ethyl 2-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylate?
ethyl 2-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylate has a molecular weight of 320.66 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)triazole-4-carboxylate is sourced from PubChem (CID 97057550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).