methyl 5-(2-aminoethyl)-1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]triazole-4-carboxylate

C13H20N6O2 — CID 103118701

IUPACmethyl 5-(2-aminoethyl)-1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]triazole-4-carboxylate
SMILESCCn1nc(C)cc1Cn1nnc(C(=O)OC)c1CCN
InChIInChI=1S/C13H20N6O2/c1-4-18-10(7-9(2)16-18)8-19-11(5-6-14)12(15-17-19)13(20)21-3/h7H,4-6,8,14H2,1-3H3
InChIKeyUGWKJOCBOVNGRP-UHFFFAOYSA-N
MW292.34 g/mol
LogP0.14
Rot. Bonds6

About methyl 5-(2-aminoethyl)-1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]triazole-4-carboxylate

methyl 5-(2-aminoethyl)-1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]triazole-4-carboxylate (PubChem CID 103118701) has the molecular formula C13H20N6O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is methyl 5-(2-aminoethyl)-1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-aminoethyl)-1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]triazole-4-carboxylate
PubChem CID103118701
Molecular FormulaC13H20N6O2
Molecular Weight292.34 g/mol
Exact Mass292.16
IUPAC Namemethyl 5-(2-aminoethyl)-1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]triazole-4-carboxylate
SMILESCCn1nc(C)cc1Cn1nnc(C(=O)OC)c1CCN
InChIInChI=1S/C13H20N6O2/c1-4-18-10(7-9(2)16-18)8-19-11(5-6-14)12(15-17-19)13(20)21-3/h7H,4-6,8,14H2,1-3H3
InChIKeyUGWKJOCBOVNGRP-UHFFFAOYSA-N
XLogP0.14
TPSA100.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-aminoethyl)-1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]triazole-4-carboxylate?
The IUPAC name of methyl 5-(2-aminoethyl)-1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]triazole-4-carboxylate (CID 103118701) is methyl 5-(2-aminoethyl)-1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 5-(2-aminoethyl)-1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]triazole-4-carboxylate?
The canonical SMILES for methyl 5-(2-aminoethyl)-1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]triazole-4-carboxylate is CCn1nc(C)cc1Cn1nnc(C(=O)OC)c1CCN.
What is the InChIKey of methyl 5-(2-aminoethyl)-1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]triazole-4-carboxylate?
The InChIKey is UGWKJOCBOVNGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O2/c1-4-18-10(7-9(2)16-18)8-19-11(5-6-14)12(15-17-19)13(20)21-3/h7H,4-6,8,14H2,1-3H3.
What are the key properties of methyl 5-(2-aminoethyl)-1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]triazole-4-carboxylate?
methyl 5-(2-aminoethyl)-1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]triazole-4-carboxylate has a molecular weight of 292.34 g/mol, XLogP of 0.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-aminoethyl)-1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 103118701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).