3-amino-4-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-4-oxobutanoic acid

C11H17N5O3 — CID 64894944

IUPAC3-amino-4-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-4-oxobutanoic acid
SMILESCN(Cc1nnc2n1CCC2)C(=O)C(N)CC(=O)O
InChIInChI=1S/C11H17N5O3/c1-15(11(19)7(12)5-10(17)18)6-9-14-13-8-3-2-4-16(8)9/h7H,2-6,12H2,1H3,(H,17,18)
InChIKeyASHQBJBYKWLWQL-UHFFFAOYSA-N
MW267.29 g/mol
LogP-1.02
Rot. Bonds5

About 3-amino-4-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-4-oxobutanoic acid

3-amino-4-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-4-oxobutanoic acid (PubChem CID 64894944) has the molecular formula C11H17N5O3 and a molecular weight of 267.29 g/mol. Its IUPAC name is 3-amino-4-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-4-oxobutanoic acid
PubChem CID64894944
Molecular FormulaC11H17N5O3
Molecular Weight267.29 g/mol
Exact Mass267.13
IUPAC Name3-amino-4-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-4-oxobutanoic acid
SMILESCN(Cc1nnc2n1CCC2)C(=O)C(N)CC(=O)O
InChIInChI=1S/C11H17N5O3/c1-15(11(19)7(12)5-10(17)18)6-9-14-13-8-3-2-4-16(8)9/h7H,2-6,12H2,1H3,(H,17,18)
InChIKeyASHQBJBYKWLWQL-UHFFFAOYSA-N
XLogP-1.02
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 5-1.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-4-oxobutanoic acid (CID 64894944) is 3-amino-4-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-4-oxobutanoic acid is CN(Cc1nnc2n1CCC2)C(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-4-oxobutanoic acid?
The InChIKey is ASHQBJBYKWLWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O3/c1-15(11(19)7(12)5-10(17)18)6-9-14-13-8-3-2-4-16(8)9/h7H,2-6,12H2,1H3,(H,17,18).
What are the key properties of 3-amino-4-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-4-oxobutanoic acid?
3-amino-4-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-4-oxobutanoic acid has a molecular weight of 267.29 g/mol, XLogP of -1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 64894944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).