3-[1-[1-[(E)-pent-3-enoyl]piperidin-4-yl]triazol-4-yl]benzoic acid

C19H22N4O3 — CID 29214278

IUPAC3-[1-[1-[(E)-pent-3-enoyl]piperidin-4-yl]triazol-4-yl]benzoic acid
SMILESC/C=C/CC(=O)N1CCC(n2cc(-c3cccc(C(=O)O)c3)nn2)CC1
InChIInChI=1S/C19H22N4O3/c1-2-3-7-18(24)22-10-8-16(9-11-22)23-13-17(20-21-23)14-5-4-6-15(12-14)19(25)26/h2-6,12-13,16H,7-11H2,1H3,(H,25,26)/b3-2+
InChIKeyCPXKPDUTJCZWFB-NSCUHMNNSA-N
MW354.41 g/mol
LogP2.77
Rot. Bonds5

About 3-[1-[1-[(E)-pent-3-enoyl]piperidin-4-yl]triazol-4-yl]benzoic acid

3-[1-[1-[(E)-pent-3-enoyl]piperidin-4-yl]triazol-4-yl]benzoic acid (PubChem CID 29214278) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-[1-[1-[(E)-pent-3-enoyl]piperidin-4-yl]triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-[1-[(E)-pent-3-enoyl]piperidin-4-yl]triazol-4-yl]benzoic acid
PubChem CID29214278
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name3-[1-[1-[(E)-pent-3-enoyl]piperidin-4-yl]triazol-4-yl]benzoic acid
SMILESC/C=C/CC(=O)N1CCC(n2cc(-c3cccc(C(=O)O)c3)nn2)CC1
InChIInChI=1S/C19H22N4O3/c1-2-3-7-18(24)22-10-8-16(9-11-22)23-13-17(20-21-23)14-5-4-6-15(12-14)19(25)26/h2-6,12-13,16H,7-11H2,1H3,(H,25,26)/b3-2+
InChIKeyCPXKPDUTJCZWFB-NSCUHMNNSA-N
XLogP2.77
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3-methylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150088
N-benzoyl-4-(4-phenyltriazol-1-yl)piperidine-1-carboxamide
CID 31134393
2-(3-methylphenyl)-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 99986480
3-[1-[4-[4-(3-methylsulfanylphenyl)triazol-1-yl]cyclohexanecarbonyl]piperidin-4-yl]propanoic acid
CID 166325592
naphthalen-2-yl-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150080
3-(4-phenyltriazol-1-yl)-N-propylpyrrolidine-1-carboxamide
CID 121150133
3-(benzenesulfonyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121149932
(4-tert-butylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150086
(3-fluorophenyl)-[4-(4-pyridin-3-yltriazol-1-yl)piperidin-1-yl]methanone
CID 46984125
(1-methylpiperidin-4-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150009
[4-[4-(3-chlorophenyl)triazol-1-yl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 167937168
3-phenylsulfanyl-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 86264909

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-[(E)-pent-3-enoyl]piperidin-4-yl]triazol-4-yl]benzoic acid?
The IUPAC name of 3-[1-[1-[(E)-pent-3-enoyl]piperidin-4-yl]triazol-4-yl]benzoic acid (CID 29214278) is 3-[1-[1-[(E)-pent-3-enoyl]piperidin-4-yl]triazol-4-yl]benzoic acid.
What is the SMILES notation for 3-[1-[1-[(E)-pent-3-enoyl]piperidin-4-yl]triazol-4-yl]benzoic acid?
The canonical SMILES for 3-[1-[1-[(E)-pent-3-enoyl]piperidin-4-yl]triazol-4-yl]benzoic acid is C/C=C/CC(=O)N1CCC(n2cc(-c3cccc(C(=O)O)c3)nn2)CC1.
What is the InChIKey of 3-[1-[1-[(E)-pent-3-enoyl]piperidin-4-yl]triazol-4-yl]benzoic acid?
The InChIKey is CPXKPDUTJCZWFB-NSCUHMNNSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-2-3-7-18(24)22-10-8-16(9-11-22)23-13-17(20-21-23)14-5-4-6-15(12-14)19(25)26/h2-6,12-13,16H,7-11H2,1H3,(H,25,26)/b3-2+.
What are the key properties of 3-[1-[1-[(E)-pent-3-enoyl]piperidin-4-yl]triazol-4-yl]benzoic acid?
3-[1-[1-[(E)-pent-3-enoyl]piperidin-4-yl]triazol-4-yl]benzoic acid has a molecular weight of 354.41 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-[(E)-pent-3-enoyl]piperidin-4-yl]triazol-4-yl]benzoic acid is sourced from PubChem (CID 29214278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).