4-(4-pentylphenyl)-1-(3-phenylmethoxypropyl)triazole

C23H29N3O — CID 24793725

IUPAC4-(4-pentylphenyl)-1-(3-phenylmethoxypropyl)triazole
SMILESCCCCCc1ccc(-c2cn(CCCOCc3ccccc3)nn2)cc1
InChIInChI=1S/C23H29N3O/c1-2-3-5-9-20-12-14-22(15-13-20)23-18-26(25-24-23)16-8-17-27-19-21-10-6-4-7-11-21/h4,6-7,10-15,18H,2-3,5,8-9,16-17,19H2,1H3
InChIKeyYWRRDEYOZAJMIB-UHFFFAOYSA-N
MW363.51 g/mol
LogP5.28
Rot. Bonds11

About 4-(4-pentylphenyl)-1-(3-phenylmethoxypropyl)triazole

4-(4-pentylphenyl)-1-(3-phenylmethoxypropyl)triazole (PubChem CID 24793725) has the molecular formula C23H29N3O and a molecular weight of 363.51 g/mol. Its IUPAC name is 4-(4-pentylphenyl)-1-(3-phenylmethoxypropyl)triazole.

Molecular Properties

Compound Name4-(4-pentylphenyl)-1-(3-phenylmethoxypropyl)triazole
PubChem CID24793725
Molecular FormulaC23H29N3O
Molecular Weight363.51 g/mol
Exact Mass363.23
IUPAC Name4-(4-pentylphenyl)-1-(3-phenylmethoxypropyl)triazole
SMILESCCCCCc1ccc(-c2cn(CCCOCc3ccccc3)nn2)cc1
InChIInChI=1S/C23H29N3O/c1-2-3-5-9-20-12-14-22(15-13-20)23-18-26(25-24-23)16-8-17-27-19-21-10-6-4-7-11-21/h4,6-7,10-15,18H,2-3,5,8-9,16-17,19H2,1H3
InChIKeyYWRRDEYOZAJMIB-UHFFFAOYSA-N
XLogP5.28
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.51
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(4-pentylphenyl)-1-(3-phenylmethoxypropyl)triazole?
The IUPAC name of 4-(4-pentylphenyl)-1-(3-phenylmethoxypropyl)triazole (CID 24793725) is 4-(4-pentylphenyl)-1-(3-phenylmethoxypropyl)triazole.
What is the SMILES notation for 4-(4-pentylphenyl)-1-(3-phenylmethoxypropyl)triazole?
The canonical SMILES for 4-(4-pentylphenyl)-1-(3-phenylmethoxypropyl)triazole is CCCCCc1ccc(-c2cn(CCCOCc3ccccc3)nn2)cc1.
What is the InChIKey of 4-(4-pentylphenyl)-1-(3-phenylmethoxypropyl)triazole?
The InChIKey is YWRRDEYOZAJMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O/c1-2-3-5-9-20-12-14-22(15-13-20)23-18-26(25-24-23)16-8-17-27-19-21-10-6-4-7-11-21/h4,6-7,10-15,18H,2-3,5,8-9,16-17,19H2,1H3.
What are the key properties of 4-(4-pentylphenyl)-1-(3-phenylmethoxypropyl)triazole?
4-(4-pentylphenyl)-1-(3-phenylmethoxypropyl)triazole has a molecular weight of 363.51 g/mol, XLogP of 5.28, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pentylphenyl)-1-(3-phenylmethoxypropyl)triazole is sourced from PubChem (CID 24793725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).