3-[4-(4-pentoxyphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid

C31H34N4O3 — CID 135356877

IUPAC3-[4-(4-pentoxyphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
SMILESCCCCCOc1ccc(-c2cn(-c3cc(C(=O)O)cc(-c4ccc(C5CCNCC5)cc4)c3)nn2)cc1
InChIInChI=1S/C31H34N4O3/c1-2-3-4-17-38-29-11-9-25(10-12-29)30-21-35(34-33-30)28-19-26(18-27(20-28)31(36)37)23-7-5-22(6-8-23)24-13-15-32-16-14-24/h5-12,18-21,24,32H,2-4,13-17H2,1H3,(H,36,37)
InChIKeyWXTAOOXBNIHRTR-UHFFFAOYSA-N
MW510.64 g/mol
LogP6.34
Rot. Bonds10

About 3-[4-(4-pentoxyphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid

3-[4-(4-pentoxyphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid (PubChem CID 135356877) has the molecular formula C31H34N4O3 and a molecular weight of 510.64 g/mol. Its IUPAC name is 3-[4-(4-pentoxyphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid.

Molecular Properties

Compound Name3-[4-(4-pentoxyphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
PubChem CID135356877
Molecular FormulaC31H34N4O3
Molecular Weight510.64 g/mol
Exact Mass510.26
IUPAC Name3-[4-(4-pentoxyphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
SMILESCCCCCOc1ccc(-c2cn(-c3cc(C(=O)O)cc(-c4ccc(C5CCNCC5)cc4)c3)nn2)cc1
InChIInChI=1S/C31H34N4O3/c1-2-3-4-17-38-29-11-9-25(10-12-29)30-21-35(34-33-30)28-19-26(18-27(20-28)31(36)37)23-7-5-22(6-8-23)24-13-15-32-16-14-24/h5-12,18-21,24,32H,2-4,13-17H2,1H3,(H,36,37)
InChIKeyWXTAOOXBNIHRTR-UHFFFAOYSA-N
XLogP6.34
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 56.34
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-pentoxyphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid?
The IUPAC name of 3-[4-(4-pentoxyphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid (CID 135356877) is 3-[4-(4-pentoxyphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid.
What is the SMILES notation for 3-[4-(4-pentoxyphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid?
The canonical SMILES for 3-[4-(4-pentoxyphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid is CCCCCOc1ccc(-c2cn(-c3cc(C(=O)O)cc(-c4ccc(C5CCNCC5)cc4)c3)nn2)cc1.
What is the InChIKey of 3-[4-(4-pentoxyphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid?
The InChIKey is WXTAOOXBNIHRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O3/c1-2-3-4-17-38-29-11-9-25(10-12-29)30-21-35(34-33-30)28-19-26(18-27(20-28)31(36)37)23-7-5-22(6-8-23)24-13-15-32-16-14-24/h5-12,18-21,24,32H,2-4,13-17H2,1H3,(H,36,37).
What are the key properties of 3-[4-(4-pentoxyphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid?
3-[4-(4-pentoxyphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid has a molecular weight of 510.64 g/mol, XLogP of 6.34, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-pentoxyphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid is sourced from PubChem (CID 135356877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).