3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]benzoic acid

C19H19N5O3 — CID 71453314

IUPAC3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCN(C(=O)n3nnc4ccccc43)CC2)c1
InChIInChI=1S/C19H19N5O3/c25-18(26)15-5-3-4-14(12-15)13-22-8-10-23(11-9-22)19(27)24-17-7-2-1-6-16(17)20-21-24/h1-7,12H,8-11,13H2,(H,25,26)
InChIKeyKJDMWYJYACOMEW-UHFFFAOYSA-N
MW365.39 g/mol
LogP1.92
Rot. Bonds3

About 3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]benzoic acid

3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]benzoic acid (PubChem CID 71453314) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is 3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]benzoic acid
PubChem CID71453314
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Name3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCN(C(=O)n3nnc4ccccc43)CC2)c1
InChIInChI=1S/C19H19N5O3/c25-18(26)15-5-3-4-14(12-15)13-22-8-10-23(11-9-22)19(27)24-17-7-2-1-6-16(17)20-21-24/h1-7,12H,8-11,13H2,(H,25,26)
InChIKeyKJDMWYJYACOMEW-UHFFFAOYSA-N
XLogP1.92
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-(1-(2-Benzylpiperidine-1-carbonyl)triazol-4-yl)phenyl)benzoic acid
CID 53364510
4-(1H-Benzotriazol-1-ylmethylamino)benzoic acid
CID 759172
[3-[[4-(Benzotriazole-1-carbonyl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone
CID 71453315
3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide
CID 71456812
3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N-cyclohexylbenzamide
CID 71456813
[3-[[4-(Benzotriazole-1-carbonyl)piperazin-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 71458674
3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]-N-phenylbenzamide
CID 71458675
3-[4-[1-(2-Phenylpiperidine-1-carbonyl)triazol-4-yl]phenyl]benzoic acid
CID 53364522
3-[4-[1-[2-(2-Phenylethyl)piperidine-1-carbonyl]triazol-4-yl]phenyl]benzoic acid
CID 53364546
3-{1-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]piperidin-3-yl}benzoic acid
CID 72931750
3-[[1-(4-Fluorophenyl)ethyl-(1-methylbenzotriazole-5-carbonyl)amino]methyl]benzoic acid
CID 68287826
4-[5-(4,4-Difluoropiperidine-1-carbonyl)benzotriazol-1-yl]benzoic acid
CID 167448423

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]benzoic acid (CID 71453314) is 3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CCN(C(=O)n3nnc4ccccc43)CC2)c1.
What is the InChIKey of 3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]benzoic acid?
The InChIKey is KJDMWYJYACOMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3/c25-18(26)15-5-3-4-14(12-15)13-22-8-10-23(11-9-22)19(27)24-17-7-2-1-6-16(17)20-21-24/h1-7,12H,8-11,13H2,(H,25,26).
What are the key properties of 3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]benzoic acid?
3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]benzoic acid has a molecular weight of 365.39 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(benzotriazole-1-carbonyl)piperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 71453314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).