1-benzhydryl-5-(1-chloroethyl)tetrazole

C16H15ClN4 — CID 103084363

IUPAC1-benzhydryl-5-(1-chloroethyl)tetrazole
SMILESCC(Cl)c1nnnn1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H15ClN4/c1-12(17)16-18-19-20-21(16)15(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,15H,1H3
InChIKeyRYOKKDKWDLKTRS-UHFFFAOYSA-N
MW298.78 g/mol
LogP3.61
Rot. Bonds4

About 1-benzhydryl-5-(1-chloroethyl)tetrazole

1-benzhydryl-5-(1-chloroethyl)tetrazole (PubChem CID 103084363) has the molecular formula C16H15ClN4 and a molecular weight of 298.78 g/mol. Its IUPAC name is 1-benzhydryl-5-(1-chloroethyl)tetrazole.

Molecular Properties

Compound Name1-benzhydryl-5-(1-chloroethyl)tetrazole
PubChem CID103084363
Molecular FormulaC16H15ClN4
Molecular Weight298.78 g/mol
Exact Mass298.10
IUPAC Name1-benzhydryl-5-(1-chloroethyl)tetrazole
SMILESCC(Cl)c1nnnn1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H15ClN4/c1-12(17)16-18-19-20-21(16)15(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,15H,1H3
InChIKeyRYOKKDKWDLKTRS-UHFFFAOYSA-N
XLogP3.61
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.78
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-benzhydryl-5-(1-chloroethyl)tetrazole 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 1-benzhydryl-5-(1-chloroethyl)tetrazole?
The IUPAC name of 1-benzhydryl-5-(1-chloroethyl)tetrazole (CID 103084363) is 1-benzhydryl-5-(1-chloroethyl)tetrazole.
What is the SMILES notation for 1-benzhydryl-5-(1-chloroethyl)tetrazole?
The canonical SMILES for 1-benzhydryl-5-(1-chloroethyl)tetrazole is CC(Cl)c1nnnn1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzhydryl-5-(1-chloroethyl)tetrazole?
The InChIKey is RYOKKDKWDLKTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4/c1-12(17)16-18-19-20-21(16)15(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,15H,1H3.
What are the key properties of 1-benzhydryl-5-(1-chloroethyl)tetrazole?
1-benzhydryl-5-(1-chloroethyl)tetrazole has a molecular weight of 298.78 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-5-(1-chloroethyl)tetrazole is sourced from PubChem (CID 103084363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).