2-[5-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]-2-pyridinyl]acetic acid

C12H14N6O3 — CID 107340940

IUPAC2-[5-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]-2-pyridinyl]acetic acid
SMILESNCCn1cc(C(=O)Nc2ccc(CC(=O)O)nc2)nn1
InChIInChI=1S/C12H14N6O3/c13-3-4-18-7-10(16-17-18)12(21)15-9-2-1-8(14-6-9)5-11(19)20/h1-2,6-7H,3-5,13H2,(H,15,21)(H,19,20)
InChIKeyDRIGZKQKEOGEOF-UHFFFAOYSA-N
MW290.28 g/mol
LogP-0.49
Rot. Bonds6

About 2-[5-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]-2-pyridinyl]acetic acid

2-[5-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]-2-pyridinyl]acetic acid (PubChem CID 107340940) has the molecular formula C12H14N6O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is 2-[5-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]-2-pyridinyl]acetic acid
PubChem CID107340940
Molecular FormulaC12H14N6O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Name2-[5-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]-2-pyridinyl]acetic acid
SMILESNCCn1cc(C(=O)Nc2ccc(CC(=O)O)nc2)nn1
InChIInChI=1S/C12H14N6O3/c13-3-4-18-7-10(16-17-18)12(21)15-9-2-1-8(14-6-9)5-11(19)20/h1-2,6-7H,3-5,13H2,(H,15,21)(H,19,20)
InChIKeyDRIGZKQKEOGEOF-UHFFFAOYSA-N
XLogP-0.49
TPSA136.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]-2-pyridinyl]acetic acid?
The IUPAC name of 2-[5-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]-2-pyridinyl]acetic acid (CID 107340940) is 2-[5-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]-2-pyridinyl]acetic acid is NCCn1cc(C(=O)Nc2ccc(CC(=O)O)nc2)nn1.
What is the InChIKey of 2-[5-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]-2-pyridinyl]acetic acid?
The InChIKey is DRIGZKQKEOGEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O3/c13-3-4-18-7-10(16-17-18)12(21)15-9-2-1-8(14-6-9)5-11(19)20/h1-2,6-7H,3-5,13H2,(H,15,21)(H,19,20).
What are the key properties of 2-[5-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]-2-pyridinyl]acetic acid?
2-[5-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]-2-pyridinyl]acetic acid has a molecular weight of 290.28 g/mol, XLogP of -0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[1-(2-aminoethyl)triazole-4-carbonyl]amino]-2-pyridinyl]acetic acid is sourced from PubChem (CID 107340940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).