pyridin-2-yl 1H-1,2,4-triazole-5-carboxylate

C8H6N4O2 — CID 150232727

IUPACpyridin-2-yl 1H-1,2,4-triazole-5-carboxylate
SMILESO=C(Oc1ccccn1)c1ncn[nH]1
InChIInChI=1S/C8H6N4O2/c13-8(7-10-5-11-12-7)14-6-3-1-2-4-9-6/h1-5H,(H,10,11,12)
InChIKeyFVVFBBWQQPXXCS-UHFFFAOYSA-N
MW190.16 g/mol
LogP0.42
Rot. Bonds2

About pyridin-2-yl 1H-1,2,4-triazole-5-carboxylate

pyridin-2-yl 1H-1,2,4-triazole-5-carboxylate (PubChem CID 150232727) has the molecular formula C8H6N4O2 and a molecular weight of 190.16 g/mol. Its IUPAC name is pyridin-2-yl 1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Namepyridin-2-yl 1H-1,2,4-triazole-5-carboxylate
PubChem CID150232727
Molecular FormulaC8H6N4O2
Molecular Weight190.16 g/mol
Exact Mass190.05
IUPAC Namepyridin-2-yl 1H-1,2,4-triazole-5-carboxylate
SMILESO=C(Oc1ccccn1)c1ncn[nH]1
InChIInChI=1S/C8H6N4O2/c13-8(7-10-5-11-12-7)14-6-3-1-2-4-9-6/h1-5H,(H,10,11,12)
InChIKeyFVVFBBWQQPXXCS-UHFFFAOYSA-N
XLogP0.42
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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pyridin-2-yl (E)-3-phenylprop-2-enoate
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N-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-carboxamide
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CID 149253940

Frequently Asked Questions

What is the IUPAC name of pyridin-2-yl 1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of pyridin-2-yl 1H-1,2,4-triazole-5-carboxylate (CID 150232727) is pyridin-2-yl 1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for pyridin-2-yl 1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for pyridin-2-yl 1H-1,2,4-triazole-5-carboxylate is O=C(Oc1ccccn1)c1ncn[nH]1.
What is the InChIKey of pyridin-2-yl 1H-1,2,4-triazole-5-carboxylate?
The InChIKey is FVVFBBWQQPXXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O2/c13-8(7-10-5-11-12-7)14-6-3-1-2-4-9-6/h1-5H,(H,10,11,12).
What are the key properties of pyridin-2-yl 1H-1,2,4-triazole-5-carboxylate?
pyridin-2-yl 1H-1,2,4-triazole-5-carboxylate has a molecular weight of 190.16 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-yl 1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 150232727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).