methyl 1-[6-[1-(methylamino)propyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate

C13H17N5O2 — CID 115939850

IUPACmethyl 1-[6-[1-(methylamino)propyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate
SMILESCCC(NC)c1ccc(-n2cnc(C(=O)OC)n2)cn1
InChIInChI=1S/C13H17N5O2/c1-4-10(14-2)11-6-5-9(7-15-11)18-8-16-12(17-18)13(19)20-3/h5-8,10,14H,4H2,1-3H3
InChIKeyVZRSUDVDZLWMKR-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.12
Rot. Bonds5

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

methyl 1-[6-[1-(methylamino)propyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate (PubChem CID 115939850) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is methyl 1-[6-[1-(methylamino)propyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[6-[1-(methylamino)propyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate
PubChem CID115939850
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Namemethyl 1-[6-[1-(methylamino)propyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate
SMILESCCC(NC)c1ccc(-n2cnc(C(=O)OC)n2)cn1
InChIInChI=1S/C13H17N5O2/c1-4-10(14-2)11-6-5-9(7-15-11)18-8-16-12(17-18)13(19)20-3/h5-8,10,14H,4H2,1-3H3
InChIKeyVZRSUDVDZLWMKR-UHFFFAOYSA-N
XLogP1.12
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-[6-[(1R)-1-hydroxypropyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate
CID 103939012
methyl 1-[6-[1-(ethylamino)ethyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate
CID 83127672
methyl 1-[6-[(1R)-1-aminoethyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate
CID 83127506
ethane;methyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate
CID 144636551
N-methyl-1-[5-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]propan-1-amine
CID 115939817
4-[6-[1-(methylamino)propyl]-3-pyridinyl]piperazine-2,6-dione
CID 112584497
8-[6-[1-(methylamino)propyl]-3-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 115939641
3-methyl-1-[6-[1-(methylamino)propyl]-3-pyridinyl]piperidin-4-ol
CID 114678982
ethyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate
CID 71304242
N-methyl-1-[5-(2-methylpropoxy)-2-pyridinyl]propan-1-amine
CID 112584711
1-[5-[3-(methoxymethyl)piperidin-1-yl]-2-pyridinyl]-N-methylpropan-1-amine
CID 106587252
N,N-diethyl-1-[6-[1-(methylamino)propyl]-3-pyridinyl]pyrrolidin-3-amine
CID 115939594

Frequently Asked Questions

What is the IUPAC name of methyl 1-[6-[1-(methylamino)propyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-[6-[1-(methylamino)propyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate (CID 115939850) is methyl 1-[6-[1-(methylamino)propyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-[6-[1-(methylamino)propyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-[6-[1-(methylamino)propyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate is CCC(NC)c1ccc(-n2cnc(C(=O)OC)n2)cn1.
What is the InChIKey of methyl 1-[6-[1-(methylamino)propyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is VZRSUDVDZLWMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-4-10(14-2)11-6-5-9(7-15-11)18-8-16-12(17-18)13(19)20-3/h5-8,10,14H,4H2,1-3H3.
What are the key properties of methyl 1-[6-[1-(methylamino)propyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate?
methyl 1-[6-[1-(methylamino)propyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 275.31 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[6-[1-(methylamino)propyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 115939850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).