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

C12H18N4O3 — CID 54868275

IUPAC5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-5-oxopentanoic acid
SMILESCC(NC(=O)CCCC(=O)O)c1nnc2n1CCC2
InChIInChI=1S/C12H18N4O3/c1-8(13-10(17)5-2-6-11(18)19)12-15-14-9-4-3-7-16(9)12/h8H,2-7H2,1H3,(H,13,17)(H,18,19)
InChIKeyVCWPNYOZFWGCQM-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.66
Rot. Bonds6

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

5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-5-oxopentanoic acid (PubChem CID 54868275) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-5-oxopentanoic acid
PubChem CID54868275
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-5-oxopentanoic acid
SMILESCC(NC(=O)CCCC(=O)O)c1nnc2n1CCC2
InChIInChI=1S/C12H18N4O3/c1-8(13-10(17)5-2-6-11(18)19)12-15-14-9-4-3-7-16(9)12/h8H,2-7H2,1H3,(H,13,17)(H,18,19)
InChIKeyVCWPNYOZFWGCQM-UHFFFAOYSA-N
XLogP0.66
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide
CID 53505494
N,N-dimethyl-3-[(propan-2-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
CID 118740609
N-propan-2-yl-3-[(propan-2-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
CID 134790686
Sdccgsbi-0662861.P001
CID 134791148
6-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]hexanamide
CID 43698125
2-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pentanamide
CID 43698151
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 53518405
5-[1-(4-Methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid
CID 54867804
4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-4-oxobutanoic acid
CID 54868264
2-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 54868276
2-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 54875720
5-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-5-oxopentanoic acid
CID 54875744

Frequently Asked Questions

What is the IUPAC name of 5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-5-oxopentanoic acid (CID 54868275) is 5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-5-oxopentanoic acid is CC(NC(=O)CCCC(=O)O)c1nnc2n1CCC2.
What is the InChIKey of 5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-5-oxopentanoic acid?
The InChIKey is VCWPNYOZFWGCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-8(13-10(17)5-2-6-11(18)19)12-15-14-9-4-3-7-16(9)12/h8H,2-7H2,1H3,(H,13,17)(H,18,19).
What are the key properties of 5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-5-oxopentanoic acid?
5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-5-oxopentanoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 54868275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).