2-[[3-(1,2,4-triazol-1-yl)propanoylamino]methyl]pentanoic acid

C11H18N4O3 — CID 65218713

IUPAC2-[[3-(1,2,4-triazol-1-yl)propanoylamino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)CCn1cncn1)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-2-3-9(11(17)18)6-13-10(16)4-5-15-8-12-7-14-15/h7-9H,2-6H2,1H3,(H,13,16)(H,17,18)
InChIKeyPTZSKGDKNKIXHI-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.29
Rot. Bonds8

About 2-[[3-(1,2,4-triazol-1-yl)propanoylamino]methyl]pentanoic acid

2-[[3-(1,2,4-triazol-1-yl)propanoylamino]methyl]pentanoic acid (PubChem CID 65218713) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-[[3-(1,2,4-triazol-1-yl)propanoylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[3-(1,2,4-triazol-1-yl)propanoylamino]methyl]pentanoic acid
PubChem CID65218713
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name2-[[3-(1,2,4-triazol-1-yl)propanoylamino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)CCn1cncn1)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-2-3-9(11(17)18)6-13-10(16)4-5-15-8-12-7-14-15/h7-9H,2-6H2,1H3,(H,13,16)(H,17,18)
InChIKeyPTZSKGDKNKIXHI-UHFFFAOYSA-N
XLogP0.29
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,2,4-triazol-1-yl)propanoylamino]methyl]pentanoic acid?
The IUPAC name of 2-[[3-(1,2,4-triazol-1-yl)propanoylamino]methyl]pentanoic acid (CID 65218713) is 2-[[3-(1,2,4-triazol-1-yl)propanoylamino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[3-(1,2,4-triazol-1-yl)propanoylamino]methyl]pentanoic acid?
The canonical SMILES for 2-[[3-(1,2,4-triazol-1-yl)propanoylamino]methyl]pentanoic acid is CCCC(CNC(=O)CCn1cncn1)C(=O)O.
What is the InChIKey of 2-[[3-(1,2,4-triazol-1-yl)propanoylamino]methyl]pentanoic acid?
The InChIKey is PTZSKGDKNKIXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-2-3-9(11(17)18)6-13-10(16)4-5-15-8-12-7-14-15/h7-9H,2-6H2,1H3,(H,13,16)(H,17,18).
What are the key properties of 2-[[3-(1,2,4-triazol-1-yl)propanoylamino]methyl]pentanoic acid?
2-[[3-(1,2,4-triazol-1-yl)propanoylamino]methyl]pentanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,2,4-triazol-1-yl)propanoylamino]methyl]pentanoic acid is sourced from PubChem (CID 65218713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).