methyl 2-pyrrolidin-3-yl-1,2,4-triazole-3-carboxylate;dihydrochloride

C8H14Cl2N4O2 — CID 155973266

IUPACmethyl 2-pyrrolidin-3-yl-1,2,4-triazole-3-carboxylate;dihydrochloride
SMILESCOC(=O)c1ncnn1C1CCNC1.Cl.Cl
InChIInChI=1S/C8H12N4O2.2ClH/c1-14-8(13)7-10-5-11-12(7)6-2-3-9-4-6;;/h5-6,9H,2-4H2,1H3;2*1H
InChIKeyRZEKMOLBBCZRRB-UHFFFAOYSA-N
MW269.13 g/mol
LogP0.44
Rot. Bonds2

About methyl 2-pyrrolidin-3-yl-1,2,4-triazole-3-carboxylate;dihydrochloride

methyl 2-pyrrolidin-3-yl-1,2,4-triazole-3-carboxylate;dihydrochloride (PubChem CID 155973266) has the molecular formula C8H14Cl2N4O2 and a molecular weight of 269.13 g/mol. Its IUPAC name is methyl 2-pyrrolidin-3-yl-1,2,4-triazole-3-carboxylate;dihydrochloride.

Molecular Properties

Compound Namemethyl 2-pyrrolidin-3-yl-1,2,4-triazole-3-carboxylate;dihydrochloride
PubChem CID155973266
Molecular FormulaC8H14Cl2N4O2
Molecular Weight269.13 g/mol
Exact Mass268.05
IUPAC Namemethyl 2-pyrrolidin-3-yl-1,2,4-triazole-3-carboxylate;dihydrochloride
SMILESCOC(=O)c1ncnn1C1CCNC1.Cl.Cl
InChIInChI=1S/C8H12N4O2.2ClH/c1-14-8(13)7-10-5-11-12(7)6-2-3-9-4-6;;/h5-6,9H,2-4H2,1H3;2*1H
InChIKeyRZEKMOLBBCZRRB-UHFFFAOYSA-N
XLogP0.44
TPSA69.04 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 ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl1-(2-aminoethyl)-1H-1,2,4-triazole-5-carboxylatehydrochloride
CID 155973052
methyl 1-(piperidin-4-yl)-1H-1,2,4-triazole-5-carboxylate dihydrochloride
CID 155973261
methyl 1-(azetidin-3-yl)-1H-1,2,4-triazole-5-carboxylate dihydrochloride
CID 155973264
ethyl 3-[(1S)-1-aminopropyl]-1-methyl-1H-1,2,4-triazole-5-carboxylate hydrochloride
CID 155978187
methyl 1-(pyrrolidin-3-yl)-1H-1,2,4-triazole-5-carboxylate
CID 155973267
Methyl 1-(3-amino-1,1,1-trifluorobutan-2-yl)-1,2,4-triazole-3-carboxylate
CID 81667384
Methyl 1-(3-amino-1,1,1-trifluoropentan-2-yl)-1,2,4-triazole-3-carboxylate
CID 81667562
methyl 1-(piperidin-4-yl)-1H-1,2,4-triazole-5-carboxylate
CID 155973262
Methyl 1-propan-2-yl-1,2,4-triazole-3-carboxylate;1-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 157919567
Methyl 2-pyrrolidin-3-yl-1,2,4-triazole-3-carboxylate;hydrochloride
CID 169717516
CID 178980646
CID 178980646
Methyl 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]acetate
CID 62117158

Frequently Asked Questions

What is the IUPAC name of methyl 2-pyrrolidin-3-yl-1,2,4-triazole-3-carboxylate;dihydrochloride?
The IUPAC name of methyl 2-pyrrolidin-3-yl-1,2,4-triazole-3-carboxylate;dihydrochloride (CID 155973266) is methyl 2-pyrrolidin-3-yl-1,2,4-triazole-3-carboxylate;dihydrochloride.
What is the SMILES notation for methyl 2-pyrrolidin-3-yl-1,2,4-triazole-3-carboxylate;dihydrochloride?
The canonical SMILES for methyl 2-pyrrolidin-3-yl-1,2,4-triazole-3-carboxylate;dihydrochloride is COC(=O)c1ncnn1C1CCNC1.Cl.Cl.
What is the InChIKey of methyl 2-pyrrolidin-3-yl-1,2,4-triazole-3-carboxylate;dihydrochloride?
The InChIKey is RZEKMOLBBCZRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2.2ClH/c1-14-8(13)7-10-5-11-12(7)6-2-3-9-4-6;;/h5-6,9H,2-4H2,1H3;2*1H.
What are the key properties of methyl 2-pyrrolidin-3-yl-1,2,4-triazole-3-carboxylate;dihydrochloride?
methyl 2-pyrrolidin-3-yl-1,2,4-triazole-3-carboxylate;dihydrochloride has a molecular weight of 269.13 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-pyrrolidin-3-yl-1,2,4-triazole-3-carboxylate;dihydrochloride is sourced from PubChem (CID 155973266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).