2-[3-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-1-yl]acetic acid

C15H16N4O2 — CID 175079142

IUPAC2-[3-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cnc(-c2ccc(C3=CCNCC3)cc2)n1
InChIInChI=1S/C15H16N4O2/c20-14(21)9-19-10-17-15(18-19)13-3-1-11(2-4-13)12-5-7-16-8-6-12/h1-5,10,16H,6-9H2,(H,20,21)
InChIKeyRAXRNAQNISAHDF-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.41
Rot. Bonds4

About 2-[3-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-1-yl]acetic acid

2-[3-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-1-yl]acetic acid (PubChem CID 175079142) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 2-[3-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-1-yl]acetic acid
PubChem CID175079142
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name2-[3-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cnc(-c2ccc(C3=CCNCC3)cc2)n1
InChIInChI=1S/C15H16N4O2/c20-14(21)9-19-10-17-15(18-19)13-3-1-11(2-4-13)12-5-7-16-8-6-12/h1-5,10,16H,6-9H2,(H,20,21)
InChIKeyRAXRNAQNISAHDF-UHFFFAOYSA-N
XLogP1.41
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-1-yl]acetic acid (CID 175079142) is 2-[3-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-1-yl]acetic acid is O=C(O)Cn1cnc(-c2ccc(C3=CCNCC3)cc2)n1.
What is the InChIKey of 2-[3-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-1-yl]acetic acid?
The InChIKey is RAXRNAQNISAHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c20-14(21)9-19-10-17-15(18-19)13-3-1-11(2-4-13)12-5-7-16-8-6-12/h1-5,10,16H,6-9H2,(H,20,21).
What are the key properties of 2-[3-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-1-yl]acetic acid?
2-[3-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-1-yl]acetic acid has a molecular weight of 284.32 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-1-yl]acetic acid is sourced from PubChem (CID 175079142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).