3-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl]aniline

C20H14N6O — CID 176733207

IUPAC3-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl]aniline
SMILESNc1cccc(-c2cccc(-c3onc4ccc(-c5nn[nH]n5)cc34)c2)c1
InChIInChI=1S/C20H14N6O/c21-16-6-2-4-13(10-16)12-3-1-5-14(9-12)19-17-11-15(20-22-25-26-23-20)7-8-18(17)24-27-19/h1-11H,21H2,(H,22,23,25,26)
InChIKeyONCUXRQNJHKILM-UHFFFAOYSA-N
MW354.37 g/mol
LogP3.92
Rot. Bonds3

About 3-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl]aniline

3-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl]aniline (PubChem CID 176733207) has the molecular formula C20H14N6O and a molecular weight of 354.37 g/mol. Its IUPAC name is 3-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl]aniline.

Molecular Properties

Compound Name3-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl]aniline
PubChem CID176733207
Molecular FormulaC20H14N6O
Molecular Weight354.37 g/mol
Exact Mass354.12
IUPAC Name3-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl]aniline
SMILESNc1cccc(-c2cccc(-c3onc4ccc(-c5nn[nH]n5)cc34)c2)c1
InChIInChI=1S/C20H14N6O/c21-16-6-2-4-13(10-16)12-3-1-5-14(9-12)19-17-11-15(20-22-25-26-23-20)7-8-18(17)24-27-19/h1-11H,21H2,(H,22,23,25,26)
InChIKeyONCUXRQNJHKILM-UHFFFAOYSA-N
XLogP3.92
TPSA106.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl]aniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl]aniline?
The IUPAC name of 3-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl]aniline (CID 176733207) is 3-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl]aniline.
What is the SMILES notation for 3-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl]aniline?
The canonical SMILES for 3-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl]aniline is Nc1cccc(-c2cccc(-c3onc4ccc(-c5nn[nH]n5)cc34)c2)c1.
What is the InChIKey of 3-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl]aniline?
The InChIKey is ONCUXRQNJHKILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N6O/c21-16-6-2-4-13(10-16)12-3-1-5-14(9-12)19-17-11-15(20-22-25-26-23-20)7-8-18(17)24-27-19/h1-11H,21H2,(H,22,23,25,26).
What are the key properties of 3-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl]aniline?
3-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl]aniline has a molecular weight of 354.37 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl]aniline is sourced from PubChem (CID 176733207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).