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

C12H18N4O3 — CID 54875744

IUPAC5-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-5-oxopentanoic acid
SMILESCN(Cc1nnc2n1CCC2)C(=O)CCCC(=O)O
InChIInChI=1S/C12H18N4O3/c1-15(11(17)5-2-6-12(18)19)8-10-14-13-9-4-3-7-16(9)10/h2-8H2,1H3,(H,18,19)
InChIKeyCHSAFXADRHFPTR-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.44
Rot. Bonds6

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

5-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-5-oxopentanoic acid (PubChem CID 54875744) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 5-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-5-oxopentanoic acid
PubChem CID54875744
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name5-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-5-oxopentanoic acid
SMILESCN(Cc1nnc2n1CCC2)C(=O)CCCC(=O)O
InChIInChI=1S/C12H18N4O3/c1-15(11(17)5-2-6-12(18)19)8-10-14-13-9-4-3-7-16(9)10/h2-8H2,1H3,(H,18,19)
InChIKeyCHSAFXADRHFPTR-UHFFFAOYSA-N
XLogP0.44
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-5-oxopentanoic acid?
The IUPAC name of 5-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-5-oxopentanoic acid (CID 54875744) is 5-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-5-oxopentanoic acid is CN(Cc1nnc2n1CCC2)C(=O)CCCC(=O)O.
What is the InChIKey of 5-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-5-oxopentanoic acid?
The InChIKey is CHSAFXADRHFPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-15(11(17)5-2-6-12(18)19)8-10-14-13-9-4-3-7-16(9)10/h2-8H2,1H3,(H,18,19).
What are the key properties of 5-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-5-oxopentanoic acid?
5-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-5-oxopentanoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 54875744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).