5-(aminomethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylic acid

C9H13N5O3 — CID 103122148

IUPAC5-(aminomethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylic acid
SMILESCN1CCC(n2nnc(C(=O)O)c2CN)C1=O
InChIInChI=1S/C9H13N5O3/c1-13-3-2-5(8(13)15)14-6(4-10)7(9(16)17)11-12-14/h5H,2-4,10H2,1H3,(H,16,17)
InChIKeyXFDKTBBRYNREBI-UHFFFAOYSA-N
MW239.23 g/mol
LogP-1.16
Rot. Bonds3

About 5-(aminomethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylic acid

5-(aminomethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylic acid (PubChem CID 103122148) has the molecular formula C9H13N5O3 and a molecular weight of 239.23 g/mol. Its IUPAC name is 5-(aminomethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(aminomethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylic acid
PubChem CID103122148
Molecular FormulaC9H13N5O3
Molecular Weight239.23 g/mol
Exact Mass239.10
IUPAC Name5-(aminomethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylic acid
SMILESCN1CCC(n2nnc(C(=O)O)c2CN)C1=O
InChIInChI=1S/C9H13N5O3/c1-13-3-2-5(8(13)15)14-6(4-10)7(9(16)17)11-12-14/h5H,2-4,10H2,1H3,(H,16,17)
InChIKeyXFDKTBBRYNREBI-UHFFFAOYSA-N
XLogP-1.16
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-1.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(chloromethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylate
CID 103109472
methyl 5-(methoxymethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylate
CID 102643743
5-(aminomethyl)-1-(4-methylcyclohexyl)triazole-4-carboxylic acid
CID 103121955
5-(aminomethyl)-1-(2-ethylcyclohexyl)triazole-4-carboxylic acid
CID 103121608
ethyl 5-tert-butyl-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylate
CID 103106476
ethyl 1-(1-methyl-2-oxopyrrolidin-3-yl)-5-(trifluoromethyl)triazole-4-carboxylate
CID 103104754
5-(aminomethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid
CID 103122041
5-(aminomethyl)-1-[2-(azetidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 103121400
5-(2-aminoethyl)-1-(3,5-dimethylcyclohexyl)triazole-4-carboxylic acid
CID 103118782
5-(aminomethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid
CID 103121827
5-(aminomethyl)-1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 103121398
2-[1-(1-methyl-2-oxopyrrolidin-3-yl)triazol-4-yl]acetic acid
CID 107461300

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylic acid?
The IUPAC name of 5-(aminomethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylic acid (CID 103122148) is 5-(aminomethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(aminomethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(aminomethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylic acid is CN1CCC(n2nnc(C(=O)O)c2CN)C1=O.
What is the InChIKey of 5-(aminomethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylic acid?
The InChIKey is XFDKTBBRYNREBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O3/c1-13-3-2-5(8(13)15)14-6(4-10)7(9(16)17)11-12-14/h5H,2-4,10H2,1H3,(H,16,17).
What are the key properties of 5-(aminomethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylic acid?
5-(aminomethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylic acid has a molecular weight of 239.23 g/mol, XLogP of -1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 103122148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).