methyl 3-(5-amino-3-chloro-2-pyridinyl)triazole-4-carboxylate

C9H8ClN5O2 — CID 134610049

IUPACmethyl 3-(5-amino-3-chloro-2-pyridinyl)triazole-4-carboxylate
SMILESCOC(=O)c1cnnn1-c1ncc(N)cc1Cl
InChIInChI=1S/C9H8ClN5O2/c1-17-9(16)7-4-13-14-15(7)8-6(10)2-5(11)3-12-8/h2-4H,11H2,1H3
InChIKeyYQNAMYFNWGPIHZ-UHFFFAOYSA-N
MW253.65 g/mol
LogP0.68
Rot. Bonds2

About methyl 3-(5-amino-3-chloro-2-pyridinyl)triazole-4-carboxylate

methyl 3-(5-amino-3-chloro-2-pyridinyl)triazole-4-carboxylate (PubChem CID 134610049) has the molecular formula C9H8ClN5O2 and a molecular weight of 253.65 g/mol. Its IUPAC name is methyl 3-(5-amino-3-chloro-2-pyridinyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(5-amino-3-chloro-2-pyridinyl)triazole-4-carboxylate
PubChem CID134610049
Molecular FormulaC9H8ClN5O2
Molecular Weight253.65 g/mol
Exact Mass253.04
IUPAC Namemethyl 3-(5-amino-3-chloro-2-pyridinyl)triazole-4-carboxylate
SMILESCOC(=O)c1cnnn1-c1ncc(N)cc1Cl
InChIInChI=1S/C9H8ClN5O2/c1-17-9(16)7-4-13-14-15(7)8-6(10)2-5(11)3-12-8/h2-4H,11H2,1H3
InChIKeyYQNAMYFNWGPIHZ-UHFFFAOYSA-N
XLogP0.68
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.65
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-amino-3-chloro-2-pyridinyl)triazole-4-carboxylate?
The IUPAC name of methyl 3-(5-amino-3-chloro-2-pyridinyl)triazole-4-carboxylate (CID 134610049) is methyl 3-(5-amino-3-chloro-2-pyridinyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 3-(5-amino-3-chloro-2-pyridinyl)triazole-4-carboxylate?
The canonical SMILES for methyl 3-(5-amino-3-chloro-2-pyridinyl)triazole-4-carboxylate is COC(=O)c1cnnn1-c1ncc(N)cc1Cl.
What is the InChIKey of methyl 3-(5-amino-3-chloro-2-pyridinyl)triazole-4-carboxylate?
The InChIKey is YQNAMYFNWGPIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN5O2/c1-17-9(16)7-4-13-14-15(7)8-6(10)2-5(11)3-12-8/h2-4H,11H2,1H3.
What are the key properties of methyl 3-(5-amino-3-chloro-2-pyridinyl)triazole-4-carboxylate?
methyl 3-(5-amino-3-chloro-2-pyridinyl)triazole-4-carboxylate has a molecular weight of 253.65 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-amino-3-chloro-2-pyridinyl)triazole-4-carboxylate is sourced from PubChem (CID 134610049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).