1-[(4-nitrophenyl)methyl]-4-(4-pentylphenyl)triazole

C20H22N4O2 — CID 24789342

IUPAC1-[(4-nitrophenyl)methyl]-4-(4-pentylphenyl)triazole
SMILESCCCCCc1ccc(-c2cn(Cc3ccc([N+](=O)[O-])cc3)nn2)cc1
InChIInChI=1S/C20H22N4O2/c1-2-3-4-5-16-6-10-18(11-7-16)20-15-23(22-21-20)14-17-8-12-19(13-9-17)24(25)26/h6-13,15H,2-5,14H2,1H3
InChIKeyNAVUKPCIIBGULO-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.63
Rot. Bonds8

About 1-[(4-nitrophenyl)methyl]-4-(4-pentylphenyl)triazole

1-[(4-nitrophenyl)methyl]-4-(4-pentylphenyl)triazole (PubChem CID 24789342) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-[(4-nitrophenyl)methyl]-4-(4-pentylphenyl)triazole.

Molecular Properties

Compound Name1-[(4-nitrophenyl)methyl]-4-(4-pentylphenyl)triazole
PubChem CID24789342
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name1-[(4-nitrophenyl)methyl]-4-(4-pentylphenyl)triazole
SMILESCCCCCc1ccc(-c2cn(Cc3ccc([N+](=O)[O-])cc3)nn2)cc1
InChIInChI=1S/C20H22N4O2/c1-2-3-4-5-16-6-10-18(11-7-16)20-15-23(22-21-20)14-17-8-12-19(13-9-17)24(25)26/h6-13,15H,2-5,14H2,1H3
InChIKeyNAVUKPCIIBGULO-UHFFFAOYSA-N
XLogP4.63
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-nitrophenyl)methyl]-4-(4-pentylphenyl)triazole?
The IUPAC name of 1-[(4-nitrophenyl)methyl]-4-(4-pentylphenyl)triazole (CID 24789342) is 1-[(4-nitrophenyl)methyl]-4-(4-pentylphenyl)triazole.
What is the SMILES notation for 1-[(4-nitrophenyl)methyl]-4-(4-pentylphenyl)triazole?
The canonical SMILES for 1-[(4-nitrophenyl)methyl]-4-(4-pentylphenyl)triazole is CCCCCc1ccc(-c2cn(Cc3ccc([N+](=O)[O-])cc3)nn2)cc1.
What is the InChIKey of 1-[(4-nitrophenyl)methyl]-4-(4-pentylphenyl)triazole?
The InChIKey is NAVUKPCIIBGULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-2-3-4-5-16-6-10-18(11-7-16)20-15-23(22-21-20)14-17-8-12-19(13-9-17)24(25)26/h6-13,15H,2-5,14H2,1H3.
What are the key properties of 1-[(4-nitrophenyl)methyl]-4-(4-pentylphenyl)triazole?
1-[(4-nitrophenyl)methyl]-4-(4-pentylphenyl)triazole has a molecular weight of 350.42 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitrophenyl)methyl]-4-(4-pentylphenyl)triazole is sourced from PubChem (CID 24789342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).