2-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propanoic acid

C16H20N4O2 — CID 119958609

IUPAC2-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1
InChIInChI=1S/C16H20N4O2/c1-11(16(21)22)20-9-7-13(8-10-20)15-17-14(18-19-15)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,21,22)(H,17,18,19)
InChIKeySABJBLPLYHOZMP-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.12
Rot. Bonds4

About 2-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propanoic acid

2-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propanoic acid (PubChem CID 119958609) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propanoic acid
PubChem CID119958609
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name2-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1
InChIInChI=1S/C16H20N4O2/c1-11(16(21)22)20-9-7-13(8-10-20)15-17-14(18-19-15)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,21,22)(H,17,18,19)
InChIKeySABJBLPLYHOZMP-UHFFFAOYSA-N
XLogP2.12
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propanoic acid?
The IUPAC name of 2-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propanoic acid (CID 119958609) is 2-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propanoic acid is CC(C(=O)O)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1.
What is the InChIKey of 2-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propanoic acid?
The InChIKey is SABJBLPLYHOZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-11(16(21)22)20-9-7-13(8-10-20)15-17-14(18-19-15)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,21,22)(H,17,18,19).
What are the key properties of 2-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propanoic acid?
2-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propanoic acid has a molecular weight of 300.36 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propanoic acid is sourced from PubChem (CID 119958609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).