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

C11H17N5O3 — CID 64896075

IUPAC3-amino-4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-4-oxobutanoic acid
SMILESCC(NC(=O)C(N)CC(=O)O)c1nnc2n1CCC2
InChIInChI=1S/C11H17N5O3/c1-6(13-11(19)7(12)5-9(17)18)10-15-14-8-3-2-4-16(8)10/h6-7H,2-5,12H2,1H3,(H,13,19)(H,17,18)
InChIKeyBFVXOHUYYPRBFS-UHFFFAOYSA-N
MW267.29 g/mol
LogP-0.80
Rot. Bonds5

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

3-amino-4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-4-oxobutanoic acid (PubChem CID 64896075) has the molecular formula C11H17N5O3 and a molecular weight of 267.29 g/mol. Its IUPAC name is 3-amino-4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-4-oxobutanoic acid
PubChem CID64896075
Molecular FormulaC11H17N5O3
Molecular Weight267.29 g/mol
Exact Mass267.13
IUPAC Name3-amino-4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-4-oxobutanoic acid
SMILESCC(NC(=O)C(N)CC(=O)O)c1nnc2n1CCC2
InChIInChI=1S/C11H17N5O3/c1-6(13-11(19)7(12)5-9(17)18)10-15-14-8-3-2-4-16(8)10/h6-7H,2-5,12H2,1H3,(H,13,19)(H,17,18)
InChIKeyBFVXOHUYYPRBFS-UHFFFAOYSA-N
XLogP-0.80
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pentanamide
CID 103813440
2-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]propanamide
CID 43698134
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-(methylamino)propanamide
CID 62637463
2-(aminomethyl)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]butanamide
CID 65225455
5-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-methylpentanamide
CID 104683782
2,2-difluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 103515063
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-(methylamino)acetamide
CID 43698146
3-(aminomethyl)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pentanamide
CID 81075181
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide
CID 60715577
2-(butan-2-ylamino)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]acetamide
CID 54925341
3-amino-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
CID 43711703
2-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,3,3-trifluoro-2-methylpropanamide
CID 79797537

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-4-oxobutanoic acid (CID 64896075) is 3-amino-4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-4-oxobutanoic acid is CC(NC(=O)C(N)CC(=O)O)c1nnc2n1CCC2.
What is the InChIKey of 3-amino-4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-4-oxobutanoic acid?
The InChIKey is BFVXOHUYYPRBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O3/c1-6(13-11(19)7(12)5-9(17)18)10-15-14-8-3-2-4-16(8)10/h6-7H,2-5,12H2,1H3,(H,13,19)(H,17,18).
What are the key properties of 3-amino-4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-4-oxobutanoic acid?
3-amino-4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-4-oxobutanoic acid has a molecular weight of 267.29 g/mol, XLogP of -0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 64896075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).