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

C16H20N4O2 — CID 97201831

IUPAC4-[(3R)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]benzoic acid
SMILESCn1cnnc1CN1CCC[C@H](c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C16H20N4O2/c1-19-11-17-18-15(19)10-20-8-2-3-14(9-20)12-4-6-13(7-5-12)16(21)22/h4-7,11,14H,2-3,8-10H2,1H3,(H,21,22)/t14-/m0/s1
InChIKeyHVSOKCCJEWJDEF-AWEZNQCLSA-N
MW300.36 g/mol
LogP1.89
Rot. Bonds4

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

4-[(3R)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]benzoic acid (PubChem CID 97201831) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 4-[(3R)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3R)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]benzoic acid
PubChem CID97201831
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name4-[(3R)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]benzoic acid
SMILESCn1cnnc1CN1CCC[C@H](c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C16H20N4O2/c1-19-11-17-18-15(19)10-20-8-2-3-14(9-20)12-4-6-13(7-5-12)16(21)22/h4-7,11,14H,2-3,8-10H2,1H3,(H,21,22)/t14-/m0/s1
InChIKeyHVSOKCCJEWJDEF-AWEZNQCLSA-N
XLogP1.89
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(3R)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]benzoic acid with MolForge

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Related Compounds

4-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid
CID 97201982
4-[1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]benzoic acid
CID 72934573
4-[(3R)-1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]piperidin-3-yl]benzoic acid
CID 97208045
2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]ethanol
CID 112734344
4-[(3S)-1-[2-[ethyl(methyl)amino]-2-oxoethyl]piperidin-3-yl]benzoic acid
CID 97210621
1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine
CID 128978577
4-[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-3-yl]benzoic acid
CID 72938414
1-benzyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
CID 51092911
4-[1-[2-(diethylamino)acetyl]piperidin-3-yl]benzoic acid
CID 72876996
4-[(3R)-1-[3-(cyclohexylamino)-3-oxopropyl]piperidin-3-yl]benzoic acid
CID 97196947
4-[(3R)-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]benzoic acid
CID 97187836
1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-ol
CID 112733969

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 4-[(3R)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]benzoic acid (CID 97201831) is 4-[(3R)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[(3R)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[(3R)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]benzoic acid is Cn1cnnc1CN1CCC[C@H](c2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[(3R)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]benzoic acid?
The InChIKey is HVSOKCCJEWJDEF-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-19-11-17-18-15(19)10-20-8-2-3-14(9-20)12-4-6-13(7-5-12)16(21)22/h4-7,11,14H,2-3,8-10H2,1H3,(H,21,22)/t14-/m0/s1.
What are the key properties of 4-[(3R)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]benzoic acid?
4-[(3R)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]benzoic acid has a molecular weight of 300.36 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 97201831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).