methyl 1-[6-[(1R)-1-aminoethyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate

C11H13N5O2 — CID 83127506

IUPACmethyl 1-[6-[(1R)-1-aminoethyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(-c2ccc([C@@H](C)N)nc2)n1
InChIInChI=1S/C11H13N5O2/c1-7(12)9-4-3-8(5-13-9)16-6-14-10(15-16)11(17)18-2/h3-7H,12H2,1-2H3/t7-/m1/s1
InChIKeyUVTATWMXFPZHRK-SSDOTTSWSA-N
MW247.26 g/mol
LogP0.47
Rot. Bonds3

About methyl 1-[6-[(1R)-1-aminoethyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate

methyl 1-[6-[(1R)-1-aminoethyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate (PubChem CID 83127506) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is methyl 1-[6-[(1R)-1-aminoethyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[6-[(1R)-1-aminoethyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate
PubChem CID83127506
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Namemethyl 1-[6-[(1R)-1-aminoethyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(-c2ccc([C@@H](C)N)nc2)n1
InChIInChI=1S/C11H13N5O2/c1-7(12)9-4-3-8(5-13-9)16-6-14-10(15-16)11(17)18-2/h3-7H,12H2,1-2H3/t7-/m1/s1
InChIKeyUVTATWMXFPZHRK-SSDOTTSWSA-N
XLogP0.47
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[6-[(1R)-1-aminoethyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-[6-[(1R)-1-aminoethyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate (CID 83127506) is methyl 1-[6-[(1R)-1-aminoethyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-[6-[(1R)-1-aminoethyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-[6-[(1R)-1-aminoethyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(-c2ccc([C@@H](C)N)nc2)n1.
What is the InChIKey of methyl 1-[6-[(1R)-1-aminoethyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is UVTATWMXFPZHRK-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-7(12)9-4-3-8(5-13-9)16-6-14-10(15-16)11(17)18-2/h3-7H,12H2,1-2H3/t7-/m1/s1.
What are the key properties of methyl 1-[6-[(1R)-1-aminoethyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate?
methyl 1-[6-[(1R)-1-aminoethyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 247.26 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[6-[(1R)-1-aminoethyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 83127506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).