methyl 6-[3-(1H-1,2,4-triazol-5-yl)propylamino]pyrazine-2-carboxylate

C11H14N6O2 — CID 66455940

IUPACmethyl 6-[3-(1H-1,2,4-triazol-5-yl)propylamino]pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(NCCCc2ncn[nH]2)n1
InChIInChI=1S/C11H14N6O2/c1-19-11(18)8-5-12-6-10(16-8)13-4-2-3-9-14-7-15-17-9/h5-7H,2-4H2,1H3,(H,13,16)(H,14,15,17)
InChIKeyNFVCMTABFBUVHB-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.43
Rot. Bonds6

About methyl 6-[3-(1H-1,2,4-triazol-5-yl)propylamino]pyrazine-2-carboxylate

methyl 6-[3-(1H-1,2,4-triazol-5-yl)propylamino]pyrazine-2-carboxylate (PubChem CID 66455940) has the molecular formula C11H14N6O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is methyl 6-[3-(1H-1,2,4-triazol-5-yl)propylamino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-(1H-1,2,4-triazol-5-yl)propylamino]pyrazine-2-carboxylate
PubChem CID66455940
Molecular FormulaC11H14N6O2
Molecular Weight262.27 g/mol
Exact Mass262.12
IUPAC Namemethyl 6-[3-(1H-1,2,4-triazol-5-yl)propylamino]pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(NCCCc2ncn[nH]2)n1
InChIInChI=1S/C11H14N6O2/c1-19-11(18)8-5-12-6-10(16-8)13-4-2-3-9-14-7-15-17-9/h5-7H,2-4H2,1H3,(H,13,16)(H,14,15,17)
InChIKeyNFVCMTABFBUVHB-UHFFFAOYSA-N
XLogP0.43
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 6-[2-(4-chlorophenyl)ethylamino]pyrazine-2-carboxylate
CID 66458088
3-[(6-methoxycarbonylpyrazin-2-yl)amino]propanoic acid
CID 66454375
methyl 6-[2-(methylsulfamoyl)ethylamino]pyrazine-2-carboxylate
CID 114175311
methyl 6-(3-pyrazol-1-ylpropylamino)pyrazine-2-carboxylate
CID 113247403
methyl 6-(2-pyridin-3-ylethylamino)pyrazine-2-carboxylate
CID 66456102
methyl 6-[2-(2-methylphenyl)ethylamino]pyrazine-2-carboxylate
CID 79749113
methyl 6-(2-cyclopentylethylamino)pyrazine-2-carboxylate
CID 66456697
methyl 6-[2-(2-fluorophenyl)ethylamino]pyrazine-2-carboxylate
CID 66457279
5-tert-butyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyridin-2-amine
CID 107874725
methyl 6-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazine-2-carboxylate
CID 66458107
methyl 6-(2-pyrrolidin-2-ylethylamino)pyrazine-2-carboxylate
CID 114794650
methyl 2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]acetate
CID 112617333

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-(1H-1,2,4-triazol-5-yl)propylamino]pyrazine-2-carboxylate?
The IUPAC name of methyl 6-[3-(1H-1,2,4-triazol-5-yl)propylamino]pyrazine-2-carboxylate (CID 66455940) is methyl 6-[3-(1H-1,2,4-triazol-5-yl)propylamino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-[3-(1H-1,2,4-triazol-5-yl)propylamino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-[3-(1H-1,2,4-triazol-5-yl)propylamino]pyrazine-2-carboxylate is COC(=O)c1cncc(NCCCc2ncn[nH]2)n1.
What is the InChIKey of methyl 6-[3-(1H-1,2,4-triazol-5-yl)propylamino]pyrazine-2-carboxylate?
The InChIKey is NFVCMTABFBUVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O2/c1-19-11(18)8-5-12-6-10(16-8)13-4-2-3-9-14-7-15-17-9/h5-7H,2-4H2,1H3,(H,13,16)(H,14,15,17).
What are the key properties of methyl 6-[3-(1H-1,2,4-triazol-5-yl)propylamino]pyrazine-2-carboxylate?
methyl 6-[3-(1H-1,2,4-triazol-5-yl)propylamino]pyrazine-2-carboxylate has a molecular weight of 262.27 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-(1H-1,2,4-triazol-5-yl)propylamino]pyrazine-2-carboxylate is sourced from PubChem (CID 66455940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).