2-(3-fluoro-2-pyridinyl)ethyl 1H-1,2,4-triazole-5-carboxylate

C10H9FN4O2 — CID 175470386

IUPAC2-(3-fluoro-2-pyridinyl)ethyl 1H-1,2,4-triazole-5-carboxylate
SMILESO=C(OCCc1ncccc1F)c1ncn[nH]1
InChIInChI=1S/C10H9FN4O2/c11-7-2-1-4-12-8(7)3-5-17-10(16)9-13-6-14-15-9/h1-2,4,6H,3,5H2,(H,13,14,15)
InChIKeyDKUGXUTZFXDPKY-UHFFFAOYSA-N
MW236.21 g/mol
LogP0.74
Rot. Bonds4

About 2-(3-fluoro-2-pyridinyl)ethyl 1H-1,2,4-triazole-5-carboxylate

2-(3-fluoro-2-pyridinyl)ethyl 1H-1,2,4-triazole-5-carboxylate (PubChem CID 175470386) has the molecular formula C10H9FN4O2 and a molecular weight of 236.21 g/mol. Its IUPAC name is 2-(3-fluoro-2-pyridinyl)ethyl 1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Name2-(3-fluoro-2-pyridinyl)ethyl 1H-1,2,4-triazole-5-carboxylate
PubChem CID175470386
Molecular FormulaC10H9FN4O2
Molecular Weight236.21 g/mol
Exact Mass236.07
IUPAC Name2-(3-fluoro-2-pyridinyl)ethyl 1H-1,2,4-triazole-5-carboxylate
SMILESO=C(OCCc1ncccc1F)c1ncn[nH]1
InChIInChI=1S/C10H9FN4O2/c11-7-2-1-4-12-8(7)3-5-17-10(16)9-13-6-14-15-9/h1-2,4,6H,3,5H2,(H,13,14,15)
InChIKeyDKUGXUTZFXDPKY-UHFFFAOYSA-N
XLogP0.74
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.21
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-2-pyridinyl)ethyl 1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of 2-(3-fluoro-2-pyridinyl)ethyl 1H-1,2,4-triazole-5-carboxylate (CID 175470386) is 2-(3-fluoro-2-pyridinyl)ethyl 1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for 2-(3-fluoro-2-pyridinyl)ethyl 1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for 2-(3-fluoro-2-pyridinyl)ethyl 1H-1,2,4-triazole-5-carboxylate is O=C(OCCc1ncccc1F)c1ncn[nH]1.
What is the InChIKey of 2-(3-fluoro-2-pyridinyl)ethyl 1H-1,2,4-triazole-5-carboxylate?
The InChIKey is DKUGXUTZFXDPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN4O2/c11-7-2-1-4-12-8(7)3-5-17-10(16)9-13-6-14-15-9/h1-2,4,6H,3,5H2,(H,13,14,15).
What are the key properties of 2-(3-fluoro-2-pyridinyl)ethyl 1H-1,2,4-triazole-5-carboxylate?
2-(3-fluoro-2-pyridinyl)ethyl 1H-1,2,4-triazole-5-carboxylate has a molecular weight of 236.21 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-2-pyridinyl)ethyl 1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 175470386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).