methyl 3-(aminomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-carboxylate;dihydrochloride

C8H14Cl2N4O2 — CID 138991004

IUPACmethyl 3-(aminomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-carboxylate;dihydrochloride
SMILESCOC(=O)C1Cc2nnc(CN)n2C1.Cl.Cl
InChIInChI=1S/C8H12N4O2.2ClH/c1-14-8(13)5-2-6-10-11-7(3-9)12(6)4-5;;/h5H,2-4,9H2,1H3;2*1H
InChIKeyYGPSZTYQQPJWIJ-UHFFFAOYSA-N
MW269.13 g/mol
LogP-0.07
Rot. Bonds2

About methyl 3-(aminomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-carboxylate;dihydrochloride

methyl 3-(aminomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-carboxylate;dihydrochloride (PubChem CID 138991004) has the molecular formula C8H14Cl2N4O2 and a molecular weight of 269.13 g/mol. Its IUPAC name is methyl 3-(aminomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-carboxylate;dihydrochloride.

Molecular Properties

Compound Namemethyl 3-(aminomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-carboxylate;dihydrochloride
PubChem CID138991004
Molecular FormulaC8H14Cl2N4O2
Molecular Weight269.13 g/mol
Exact Mass268.05
IUPAC Namemethyl 3-(aminomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-carboxylate;dihydrochloride
SMILESCOC(=O)C1Cc2nnc(CN)n2C1.Cl.Cl
InChIInChI=1S/C8H12N4O2.2ClH/c1-14-8(13)5-2-6-10-11-7(3-9)12(6)4-5;;/h5H,2-4,9H2,1H3;2*1H
InChIKeyYGPSZTYQQPJWIJ-UHFFFAOYSA-N
XLogP-0.07
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.13
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-(aminomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-carboxylate;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(aminomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-carboxylate;dihydrochloride?
The IUPAC name of methyl 3-(aminomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-carboxylate;dihydrochloride (CID 138991004) is methyl 3-(aminomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-carboxylate;dihydrochloride.
What is the SMILES notation for methyl 3-(aminomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-carboxylate;dihydrochloride?
The canonical SMILES for methyl 3-(aminomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-carboxylate;dihydrochloride is COC(=O)C1Cc2nnc(CN)n2C1.Cl.Cl.
What is the InChIKey of methyl 3-(aminomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-carboxylate;dihydrochloride?
The InChIKey is YGPSZTYQQPJWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2.2ClH/c1-14-8(13)5-2-6-10-11-7(3-9)12(6)4-5;;/h5H,2-4,9H2,1H3;2*1H.
What are the key properties of methyl 3-(aminomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-carboxylate;dihydrochloride?
methyl 3-(aminomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-carboxylate;dihydrochloride has a molecular weight of 269.13 g/mol, XLogP of -0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(aminomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-carboxylate;dihydrochloride is sourced from PubChem (CID 138991004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).