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

C8H12N4O2 — CID 155973267

IUPACmethyl 2-pyrrolidin-3-yl-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncnn1C1CCNC1
InChIInChI=1S/C8H12N4O2/c1-14-8(13)7-10-5-11-12(7)6-2-3-9-4-6/h5-6,9H,2-4H2,1H3
InChIKeyXGUVWBZPBTUBDX-UHFFFAOYSA-N
MW196.21 g/mol
LogP-0.40
Rot. Bonds2

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

methyl 2-pyrrolidin-3-yl-1,2,4-triazole-3-carboxylate (PubChem CID 155973267) has the molecular formula C8H12N4O2 and a molecular weight of 196.21 g/mol. Its IUPAC name is methyl 2-pyrrolidin-3-yl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-pyrrolidin-3-yl-1,2,4-triazole-3-carboxylate
PubChem CID155973267
Molecular FormulaC8H12N4O2
Molecular Weight196.21 g/mol
Exact Mass196.10
IUPAC Namemethyl 2-pyrrolidin-3-yl-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncnn1C1CCNC1
InChIInChI=1S/C8H12N4O2/c1-14-8(13)7-10-5-11-12(7)6-2-3-9-4-6/h5-6,9H,2-4H2,1H3
InChIKeyXGUVWBZPBTUBDX-UHFFFAOYSA-N
XLogP-0.40
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-(pyrrolidin-3-yl)-1H-1,2,4-triazole-5-carboxylate dihydrochloride
CID 155973266
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-(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-(3-amino-1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxylate
CID 81668116
methyl 1-(piperidin-4-yl)-1H-1,2,4-triazole-5-carboxylate
CID 155973262
Methyl 4-[2-(dimethylcarbamoylamino)ethyl]-1,2,4-triazole-3-carboxylate
CID 20501575
Methyl 4-[2-(methylcarbamoylamino)ethyl]-1,2,4-triazole-3-carboxylate
CID 53885080
Methyl 1-propan-2-yl-1,2,4-triazole-3-carboxylate;1-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 157919567

Frequently Asked Questions

What is the IUPAC name of methyl 2-pyrrolidin-3-yl-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 2-pyrrolidin-3-yl-1,2,4-triazole-3-carboxylate (CID 155973267) is methyl 2-pyrrolidin-3-yl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 2-pyrrolidin-3-yl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 2-pyrrolidin-3-yl-1,2,4-triazole-3-carboxylate is COC(=O)c1ncnn1C1CCNC1.
What is the InChIKey of methyl 2-pyrrolidin-3-yl-1,2,4-triazole-3-carboxylate?
The InChIKey is XGUVWBZPBTUBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2/c1-14-8(13)7-10-5-11-12(7)6-2-3-9-4-6/h5-6,9H,2-4H2,1H3.
What are the key properties of methyl 2-pyrrolidin-3-yl-1,2,4-triazole-3-carboxylate?
methyl 2-pyrrolidin-3-yl-1,2,4-triazole-3-carboxylate has a molecular weight of 196.21 g/mol, XLogP of -0.40, 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 is sourced from PubChem (CID 155973267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).