4-[[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine-1-carbonyl]amino]methyl]benzoic acid

C19H25N5O3 — CID 122021100

IUPAC4-[[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine-1-carbonyl]amino]methyl]benzoic acid
SMILESCc1nc(C)n(CC2CCCN(C(=O)NCc3ccc(C(=O)O)cc3)C2)n1
InChIInChI=1S/C19H25N5O3/c1-13-21-14(2)24(22-13)12-16-4-3-9-23(11-16)19(27)20-10-15-5-7-17(8-6-15)18(25)26/h5-8,16H,3-4,9-12H2,1-2H3,(H,20,27)(H,25,26)
InChIKeyBGFUIJCLGVPFHY-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.21
Rot. Bonds5

About 4-[[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine-1-carbonyl]amino]methyl]benzoic acid

4-[[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine-1-carbonyl]amino]methyl]benzoic acid (PubChem CID 122021100) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 4-[[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine-1-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine-1-carbonyl]amino]methyl]benzoic acid
PubChem CID122021100
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name4-[[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine-1-carbonyl]amino]methyl]benzoic acid
SMILESCc1nc(C)n(CC2CCCN(C(=O)NCc3ccc(C(=O)O)cc3)C2)n1
InChIInChI=1S/C19H25N5O3/c1-13-21-14(2)24(22-13)12-16-4-3-9-23(11-16)19(27)20-10-15-5-7-17(8-6-15)18(25)26/h5-8,16H,3-4,9-12H2,1-2H3,(H,20,27)(H,25,26)
InChIKeyBGFUIJCLGVPFHY-UHFFFAOYSA-N
XLogP2.21
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine-1-carbonyl]amino]methyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[(3-aminopiperidine-1-carbonyl)amino]methyl]benzoic acid
CID 61403953
3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N-(2-methylpyrimidin-4-yl)piperidine-1-carboxamide
CID 127931930
1-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 124565090
4-[[[3-(benzamidomethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020331
4-[[[(3S)-3-hydroxypiperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020589
2-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 120670236
[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 126766447
3-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methyl-3-phenylpropan-1-one
CID 119880836
N-[(4-tert-butylphenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110910288
(3R)-N-benzyl-3-[(4-methylpiperidin-1-yl)methyl]piperidine-1-carboxamide
CID 52505386
(2S)-2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 95334813
4-[[(3-pyrrolidin-1-ylazepane-1-carbonyl)amino]methyl]benzoic acid
CID 122019519

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine-1-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine-1-carbonyl]amino]methyl]benzoic acid (CID 122021100) is 4-[[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine-1-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine-1-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine-1-carbonyl]amino]methyl]benzoic acid is Cc1nc(C)n(CC2CCCN(C(=O)NCc3ccc(C(=O)O)cc3)C2)n1.
What is the InChIKey of 4-[[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine-1-carbonyl]amino]methyl]benzoic acid?
The InChIKey is BGFUIJCLGVPFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-13-21-14(2)24(22-13)12-16-4-3-9-23(11-16)19(27)20-10-15-5-7-17(8-6-15)18(25)26/h5-8,16H,3-4,9-12H2,1-2H3,(H,20,27)(H,25,26).
What are the key properties of 4-[[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine-1-carbonyl]amino]methyl]benzoic acid?
4-[[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine-1-carbonyl]amino]methyl]benzoic acid has a molecular weight of 371.44 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine-1-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122021100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).