4-[1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]benzoic acid

C16H20N4O2 — CID 72934573

IUPAC4-[1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(C2CCCN(CCn3cnnc3)C2)cc1
InChIInChI=1S/C16H20N4O2/c21-16(22)14-5-3-13(4-6-14)15-2-1-7-19(10-15)8-9-20-11-17-18-12-20/h3-6,11-12,15H,1-2,7-10H2,(H,21,22)
InChIKeyUCJPJKBNMAVYPW-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.86
Rot. Bonds5

About 4-[1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]benzoic acid

4-[1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]benzoic acid (PubChem CID 72934573) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 4-[1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]benzoic acid
PubChem CID72934573
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name4-[1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(C2CCCN(CCn3cnnc3)C2)cc1
InChIInChI=1S/C16H20N4O2/c21-16(22)14-5-3-13(4-6-14)15-2-1-7-19(10-15)8-9-20-11-17-18-12-20/h3-6,11-12,15H,1-2,7-10H2,(H,21,22)
InChIKeyUCJPJKBNMAVYPW-UHFFFAOYSA-N
XLogP1.86
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3R)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]benzoic acid
CID 97201831
4-[(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]benzoic acid
CID 97206519
4-[(3R)-1-(2,2-dimethyl-3-morpholin-4-ylpropyl)piperidin-3-yl]benzoic acid
CID 97194980
4-[(3S)-1-[2-[ethyl(methyl)amino]-2-oxoethyl]piperidin-3-yl]benzoic acid
CID 97210621
4-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid
CID 97201982
4-[(3R)-1-[3-(cyclohexylamino)-3-oxopropyl]piperidin-3-yl]benzoic acid
CID 97196947
4-[(3R)-1-(2-morpholin-4-ylacetyl)piperidin-3-yl]benzoic acid
CID 97209889
3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]benzoic acid
CID 72871214
4-[(3R)-1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]piperidin-3-yl]benzoic acid
CID 97208045
4-(1-methylazepan-4-yl)benzoic acid
CID 83841215
4-[(3R)-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]benzoic acid
CID 97187836
4-[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-3-yl]benzoic acid
CID 72938414

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 4-[1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]benzoic acid (CID 72934573) is 4-[1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]benzoic acid is O=C(O)c1ccc(C2CCCN(CCn3cnnc3)C2)cc1.
What is the InChIKey of 4-[1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]benzoic acid?
The InChIKey is UCJPJKBNMAVYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c21-16(22)14-5-3-13(4-6-14)15-2-1-7-19(10-15)8-9-20-11-17-18-12-20/h3-6,11-12,15H,1-2,7-10H2,(H,21,22).
What are the key properties of 4-[1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]benzoic acid?
4-[1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]benzoic acid has a molecular weight of 300.36 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 72934573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).