5-(2-aminoethyl)-1-[(1-methylimidazol-2-yl)methyl]triazole-4-carboxylic acid

C10H14N6O2 — CID 103118866

IUPAC5-(2-aminoethyl)-1-[(1-methylimidazol-2-yl)methyl]triazole-4-carboxylic acid
SMILESCn1ccnc1Cn1nnc(C(=O)O)c1CCN
InChIInChI=1S/C10H14N6O2/c1-15-5-4-12-8(15)6-16-7(2-3-11)9(10(17)18)13-14-16/h4-5H,2-3,6,11H2,1H3,(H,17,18)
InChIKeyDOUZCQSMSAFGHD-UHFFFAOYSA-N
MW250.26 g/mol
LogP-0.74
Rot. Bonds5

About 5-(2-aminoethyl)-1-[(1-methylimidazol-2-yl)methyl]triazole-4-carboxylic acid

5-(2-aminoethyl)-1-[(1-methylimidazol-2-yl)methyl]triazole-4-carboxylic acid (PubChem CID 103118866) has the molecular formula C10H14N6O2 and a molecular weight of 250.26 g/mol. Its IUPAC name is 5-(2-aminoethyl)-1-[(1-methylimidazol-2-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-aminoethyl)-1-[(1-methylimidazol-2-yl)methyl]triazole-4-carboxylic acid
PubChem CID103118866
Molecular FormulaC10H14N6O2
Molecular Weight250.26 g/mol
Exact Mass250.12
IUPAC Name5-(2-aminoethyl)-1-[(1-methylimidazol-2-yl)methyl]triazole-4-carboxylic acid
SMILESCn1ccnc1Cn1nnc(C(=O)O)c1CCN
InChIInChI=1S/C10H14N6O2/c1-15-5-4-12-8(15)6-16-7(2-3-11)9(10(17)18)13-14-16/h4-5H,2-3,6,11H2,1H3,(H,17,18)
InChIKeyDOUZCQSMSAFGHD-UHFFFAOYSA-N
XLogP-0.74
TPSA111.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-1-[(1-methylimidazol-2-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(2-aminoethyl)-1-[(1-methylimidazol-2-yl)methyl]triazole-4-carboxylic acid (CID 103118866) is 5-(2-aminoethyl)-1-[(1-methylimidazol-2-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-aminoethyl)-1-[(1-methylimidazol-2-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(2-aminoethyl)-1-[(1-methylimidazol-2-yl)methyl]triazole-4-carboxylic acid is Cn1ccnc1Cn1nnc(C(=O)O)c1CCN.
What is the InChIKey of 5-(2-aminoethyl)-1-[(1-methylimidazol-2-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is DOUZCQSMSAFGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O2/c1-15-5-4-12-8(15)6-16-7(2-3-11)9(10(17)18)13-14-16/h4-5H,2-3,6,11H2,1H3,(H,17,18).
What are the key properties of 5-(2-aminoethyl)-1-[(1-methylimidazol-2-yl)methyl]triazole-4-carboxylic acid?
5-(2-aminoethyl)-1-[(1-methylimidazol-2-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 250.26 g/mol, XLogP of -0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-1-[(1-methylimidazol-2-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103118866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).