4-(4-butoxyphenyl)-2H-triazole

C12H15N3O — CID 69162383

IUPAC4-(4-butoxyphenyl)-2H-triazole
SMILESCCCCOc1ccc(-c2cn[nH]n2)cc1
InChIInChI=1S/C12H15N3O/c1-2-3-8-16-11-6-4-10(5-7-11)12-9-13-15-14-12/h4-7,9H,2-3,8H2,1H3,(H,13,14,15)
InChIKeyDIZSVSFLCWHLPN-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.65
Rot. Bonds5

About 4-(4-butoxyphenyl)-2H-triazole

4-(4-butoxyphenyl)-2H-triazole (PubChem CID 69162383) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 4-(4-butoxyphenyl)-2H-triazole.

Molecular Properties

Compound Name4-(4-butoxyphenyl)-2H-triazole
PubChem CID69162383
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name4-(4-butoxyphenyl)-2H-triazole
SMILESCCCCOc1ccc(-c2cn[nH]n2)cc1
InChIInChI=1S/C12H15N3O/c1-2-3-8-16-11-6-4-10(5-7-11)12-9-13-15-14-12/h4-7,9H,2-3,8H2,1H3,(H,13,14,15)
InChIKeyDIZSVSFLCWHLPN-UHFFFAOYSA-N
XLogP2.65
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.65
H-Bond Donors ≤ 51
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 4-(4-butoxyphenyl)-2H-triazole?
The IUPAC name of 4-(4-butoxyphenyl)-2H-triazole (CID 69162383) is 4-(4-butoxyphenyl)-2H-triazole.
What is the SMILES notation for 4-(4-butoxyphenyl)-2H-triazole?
The canonical SMILES for 4-(4-butoxyphenyl)-2H-triazole is CCCCOc1ccc(-c2cn[nH]n2)cc1.
What is the InChIKey of 4-(4-butoxyphenyl)-2H-triazole?
The InChIKey is DIZSVSFLCWHLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-2-3-8-16-11-6-4-10(5-7-11)12-9-13-15-14-12/h4-7,9H,2-3,8H2,1H3,(H,13,14,15).
What are the key properties of 4-(4-butoxyphenyl)-2H-triazole?
4-(4-butoxyphenyl)-2H-triazole has a molecular weight of 217.27 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butoxyphenyl)-2H-triazole is sourced from PubChem (CID 69162383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).