1-(naphthalen-2-ylmethyl)-4-(4-pentylphenyl)triazole

C24H25N3 — CID 24789340

IUPAC1-(naphthalen-2-ylmethyl)-4-(4-pentylphenyl)triazole
SMILESCCCCCc1ccc(-c2cn(Cc3ccc4ccccc4c3)nn2)cc1
InChIInChI=1S/C24H25N3/c1-2-3-4-7-19-10-14-22(15-11-19)24-18-27(26-25-24)17-20-12-13-21-8-5-6-9-23(21)16-20/h5-6,8-16,18H,2-4,7,17H2,1H3
InChIKeyYMSYYNJVWPJESQ-UHFFFAOYSA-N
MW355.49 g/mol
LogP5.88
Rot. Bonds7

About 1-(naphthalen-2-ylmethyl)-4-(4-pentylphenyl)triazole

1-(naphthalen-2-ylmethyl)-4-(4-pentylphenyl)triazole (PubChem CID 24789340) has the molecular formula C24H25N3 and a molecular weight of 355.49 g/mol. Its IUPAC name is 1-(naphthalen-2-ylmethyl)-4-(4-pentylphenyl)triazole.

Molecular Properties

Compound Name1-(naphthalen-2-ylmethyl)-4-(4-pentylphenyl)triazole
PubChem CID24789340
Molecular FormulaC24H25N3
Molecular Weight355.49 g/mol
Exact Mass355.20
IUPAC Name1-(naphthalen-2-ylmethyl)-4-(4-pentylphenyl)triazole
SMILESCCCCCc1ccc(-c2cn(Cc3ccc4ccccc4c3)nn2)cc1
InChIInChI=1S/C24H25N3/c1-2-3-4-7-19-10-14-22(15-11-19)24-18-27(26-25-24)17-20-12-13-21-8-5-6-9-23(21)16-20/h5-6,8-16,18H,2-4,7,17H2,1H3
InChIKeyYMSYYNJVWPJESQ-UHFFFAOYSA-N
XLogP5.88
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.49
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(naphthalen-2-ylmethyl)-4-(4-pentylphenyl)triazole?
The IUPAC name of 1-(naphthalen-2-ylmethyl)-4-(4-pentylphenyl)triazole (CID 24789340) is 1-(naphthalen-2-ylmethyl)-4-(4-pentylphenyl)triazole.
What is the SMILES notation for 1-(naphthalen-2-ylmethyl)-4-(4-pentylphenyl)triazole?
The canonical SMILES for 1-(naphthalen-2-ylmethyl)-4-(4-pentylphenyl)triazole is CCCCCc1ccc(-c2cn(Cc3ccc4ccccc4c3)nn2)cc1.
What is the InChIKey of 1-(naphthalen-2-ylmethyl)-4-(4-pentylphenyl)triazole?
The InChIKey is YMSYYNJVWPJESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3/c1-2-3-4-7-19-10-14-22(15-11-19)24-18-27(26-25-24)17-20-12-13-21-8-5-6-9-23(21)16-20/h5-6,8-16,18H,2-4,7,17H2,1H3.
What are the key properties of 1-(naphthalen-2-ylmethyl)-4-(4-pentylphenyl)triazole?
1-(naphthalen-2-ylmethyl)-4-(4-pentylphenyl)triazole has a molecular weight of 355.49 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(naphthalen-2-ylmethyl)-4-(4-pentylphenyl)triazole is sourced from PubChem (CID 24789340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).