4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid

C28H29N5O3 — CID 86305819

IUPAC4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2C(=O)NCCCCCCCn2cc(-c3cccnc3)nn2)cc1
InChIInChI=1S/C28H29N5O3/c34-27(25-11-5-4-10-24(25)21-12-14-22(15-13-21)28(35)36)30-17-6-2-1-3-7-18-33-20-26(31-32-33)23-9-8-16-29-19-23/h4-5,8-16,19-20H,1-3,6-7,17-18H2,(H,30,34)(H,35,36)
InChIKeyHZJZFYBKCUEDTD-UHFFFAOYSA-N
MW483.57 g/mol
LogP5.09
Rot. Bonds12

About 4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid

4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid (PubChem CID 86305819) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is 4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid
PubChem CID86305819
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Name4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2C(=O)NCCCCCCCn2cc(-c3cccnc3)nn2)cc1
InChIInChI=1S/C28H29N5O3/c34-27(25-11-5-4-10-24(25)21-12-14-22(15-13-21)28(35)36)30-17-6-2-1-3-7-18-33-20-26(31-32-33)23-9-8-16-29-19-23/h4-5,8-16,19-20H,1-3,6-7,17-18H2,(H,30,34)(H,35,36)
InChIKeyHZJZFYBKCUEDTD-UHFFFAOYSA-N
XLogP5.09
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[6-(2-phenylphenoxy)hexyl]triazol-4-yl]pyridine;2-phenyl-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzamide
CID 160699416
4-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid
CID 86305814
2-phenyl-N-[2-[4-[(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]ethyl]benzamide
CID 86305276
N-(2-phenylphenyl)sulfanyl-8-(4-pyridin-3-yltriazol-1-yl)octan-1-amine
CID 130240790
3-[1-[6-[4-(2-phenylphenyl)triazol-1-yl]hexyl]triazol-4-yl]pyridine;2-phenyl-N-[8-(4-pyridin-3-yltriazol-1-yl)octyl]benzenesulfonamide
CID 160936425
3-[1-[6-(2-phenylphenoxy)hexyl]triazol-4-yl]pyridine
CID 86305870
(2-phenylphenyl) 7-(4-pyridin-3-yltriazol-1-yl)heptanoate
CID 45483914
1-(2-phenylphenyl)-4-[4-[(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]butan-1-one
CID 159230522
4,4,6,6-tetramethyl-8-(4-pyridin-3-yltriazol-1-yl)octan-1-ol
CID 123339748
N-[2-(4-phenyltriazol-1-yl)ethyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 167991782
N-(2-methoxyphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide
CID 44820065
N-butyl-2-phenylbenzamide
CID 21064565

Frequently Asked Questions

What is the IUPAC name of 4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid?
The IUPAC name of 4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid (CID 86305819) is 4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid?
The canonical SMILES for 4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid is O=C(O)c1ccc(-c2ccccc2C(=O)NCCCCCCCn2cc(-c3cccnc3)nn2)cc1.
What is the InChIKey of 4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid?
The InChIKey is HZJZFYBKCUEDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c34-27(25-11-5-4-10-24(25)21-12-14-22(15-13-21)28(35)36)30-17-6-2-1-3-7-18-33-20-26(31-32-33)23-9-8-16-29-19-23/h4-5,8-16,19-20H,1-3,6-7,17-18H2,(H,30,34)(H,35,36).
What are the key properties of 4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid?
4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid has a molecular weight of 483.57 g/mol, XLogP of 5.09, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid is sourced from PubChem (CID 86305819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).