5-(4-butoxyphenyl)-2H-tetrazole

C11H14N4O — CID 3718258

IUPAC5-(4-butoxyphenyl)-2H-tetrazole
SMILESCCCCOc1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C11H14N4O/c1-2-3-8-16-10-6-4-9(5-7-10)11-12-14-15-13-11/h4-7H,2-3,8H2,1H3,(H,12,13,14,15)
InChIKeyDDBBWDREHWCNNG-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.05
Rot. Bonds5

About 5-(4-butoxyphenyl)-2H-tetrazole

5-(4-butoxyphenyl)-2H-tetrazole (PubChem CID 3718258) has the molecular formula C11H14N4O and a molecular weight of 218.26 g/mol. Its IUPAC name is 5-(4-butoxyphenyl)-2H-tetrazole.

Molecular Properties

Compound Name5-(4-butoxyphenyl)-2H-tetrazole
PubChem CID3718258
Molecular FormulaC11H14N4O
Molecular Weight218.26 g/mol
Exact Mass218.12
IUPAC Name5-(4-butoxyphenyl)-2H-tetrazole
SMILESCCCCOc1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C11H14N4O/c1-2-3-8-16-10-6-4-9(5-7-10)11-12-14-15-13-11/h4-7H,2-3,8H2,1H3,(H,12,13,14,15)
InChIKeyDDBBWDREHWCNNG-UHFFFAOYSA-N
XLogP2.05
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-(4-butoxyphenyl)-2H-tetrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 307902
CID 307902
CID 824652
CID 824652
CID 3076090
CID 3076090
CID 793264
CID 793264
CID 601291
CID 601291
CID 83535370
CID 83535370
CID 2223801
CID 2223801
CID 573142
CID 573142
CID 657685
CID 657685
CID 659660
CID 659660
CID 748005
CID 748005
CID 72197623
CID 72197623

Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxyphenyl)-2H-tetrazole?
The IUPAC name of 5-(4-butoxyphenyl)-2H-tetrazole (CID 3718258) is 5-(4-butoxyphenyl)-2H-tetrazole.
What is the SMILES notation for 5-(4-butoxyphenyl)-2H-tetrazole?
The canonical SMILES for 5-(4-butoxyphenyl)-2H-tetrazole is CCCCOc1ccc(-c2nn[nH]n2)cc1.
What is the InChIKey of 5-(4-butoxyphenyl)-2H-tetrazole?
The InChIKey is DDBBWDREHWCNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O/c1-2-3-8-16-10-6-4-9(5-7-10)11-12-14-15-13-11/h4-7H,2-3,8H2,1H3,(H,12,13,14,15).
What are the key properties of 5-(4-butoxyphenyl)-2H-tetrazole?
5-(4-butoxyphenyl)-2H-tetrazole has a molecular weight of 218.26 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butoxyphenyl)-2H-tetrazole is sourced from PubChem (CID 3718258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).