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

C19H24N4O3 — CID 56895516

IUPAC3-[[1-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]methyl]benzoic acid
SMILESCC(Cn1cncn1)C(=O)N1CCC(Cc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C19H24N4O3/c1-14(11-23-13-20-12-21-23)18(24)22-7-5-15(6-8-22)9-16-3-2-4-17(10-16)19(25)26/h2-4,10,12-15H,5-9,11H2,1H3,(H,25,26)
InChIKeyHFOJXIPOYGBGMP-UHFFFAOYSA-N
MW356.43 g/mol
LogP2.09
Rot. Bonds6

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

3-[[1-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]methyl]benzoic acid (PubChem CID 56895516) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 3-[[1-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[1-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]methyl]benzoic acid
PubChem CID56895516
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name3-[[1-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]methyl]benzoic acid
SMILESCC(Cn1cncn1)C(=O)N1CCC(Cc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C19H24N4O3/c1-14(11-23-13-20-12-21-23)18(24)22-7-5-15(6-8-22)9-16-3-2-4-17(10-16)19(25)26/h2-4,10,12-15H,5-9,11H2,1H3,(H,25,26)
InChIKeyHFOJXIPOYGBGMP-UHFFFAOYSA-N
XLogP2.09
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2R)-1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
CID 51592036
3-(1,2,4-triazol-1-ylmethyl)benzoic acid
CID 3159713
3-[2-[2-(1,2,4-triazol-1-yl)propanoylamino]ethyl]benzoic acid
CID 63793859
(2S)-2-methyl-1-[(2R)-2-(2-phenylethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 92582374
2-methyl-1-[2-(2-phenylethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 46957978
2-methyl-1-[4-(oxan-4-yl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 131910716
(2S)-2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 7445057
(2R)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
CID 7445061
1-(4-benzylpiperidin-1-yl)-2-methyl-3-(methylamino)propan-1-one
CID 79196158
3-[(1-butanoylpyrrolidin-3-yl)methyl]benzoic acid
CID 56904595
1-[4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]piperidin-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
CID 110220020
(2S)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
CID 7445064

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]methyl]benzoic acid?
The IUPAC name of 3-[[1-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]methyl]benzoic acid (CID 56895516) is 3-[[1-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[1-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[1-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]methyl]benzoic acid is CC(Cn1cncn1)C(=O)N1CCC(Cc2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-[[1-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]methyl]benzoic acid?
The InChIKey is HFOJXIPOYGBGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-14(11-23-13-20-12-21-23)18(24)22-7-5-15(6-8-22)9-16-3-2-4-17(10-16)19(25)26/h2-4,10,12-15H,5-9,11H2,1H3,(H,25,26).
What are the key properties of 3-[[1-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]methyl]benzoic acid?
3-[[1-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]methyl]benzoic acid has a molecular weight of 356.43 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]methyl]benzoic acid is sourced from PubChem (CID 56895516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).