3-[5-(4-chlorophenyl)tetrazol-1-yl]-1-phenylpropan-1-one

C16H13ClN4O — CID 46890515

IUPAC3-[5-(4-chlorophenyl)tetrazol-1-yl]-1-phenylpropan-1-one
SMILESO=C(CCn1nnnc1-c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C16H13ClN4O/c17-14-8-6-13(7-9-14)16-18-19-20-21(16)11-10-15(22)12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKeyIHDTZNFRMLYNSK-UHFFFAOYSA-N
MW312.76 g/mol
LogP3.27
Rot. Bonds5

About 3-[5-(4-chlorophenyl)tetrazol-1-yl]-1-phenylpropan-1-one

3-[5-(4-chlorophenyl)tetrazol-1-yl]-1-phenylpropan-1-one (PubChem CID 46890515) has the molecular formula C16H13ClN4O and a molecular weight of 312.76 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)tetrazol-1-yl]-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)tetrazol-1-yl]-1-phenylpropan-1-one
PubChem CID46890515
Molecular FormulaC16H13ClN4O
Molecular Weight312.76 g/mol
Exact Mass312.08
IUPAC Name3-[5-(4-chlorophenyl)tetrazol-1-yl]-1-phenylpropan-1-one
SMILESO=C(CCn1nnnc1-c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C16H13ClN4O/c17-14-8-6-13(7-9-14)16-18-19-20-21(16)11-10-15(22)12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKeyIHDTZNFRMLYNSK-UHFFFAOYSA-N
XLogP3.27
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(4-chlorophenyl)tetrazol-1-yl]-2-methylbutanoic acid
CID 80541235
3-[5-(4-chlorophenyl)tetrazol-1-yl]-2-methylpropanoic acid
CID 66047456
N-[4-[2-[5-(4-chlorophenyl)tetrazol-1-yl]acetyl]phenyl]acetamide
CID 9421663
2-[5-(4-chlorophenyl)tetrazol-1-yl]-N-methylacetamide
CID 9421680
3-[5-(4-bromo-3-chlorophenyl)tetrazol-1-yl]propanoic acid
CID 81308251
6-[5-(4-methylphenyl)tetrazol-1-yl]hexanoic acid
CID 82226289
3-(benzotriazol-1-yl)-1-phenylpropan-1-one
CID 3759222
3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]tetrazol-1-yl]propanoic acid
CID 66040610
N-(3-chlorophenyl)-2-[5-(4-chlorophenyl)tetrazol-1-yl]acetamide
CID 9421628
3-[5-(6-oxo-1H-pyridin-3-yl)tetrazol-1-yl]propanoic acid
CID 136742815
4-[5-(4-ethylphenyl)tetrazol-1-yl]butanoic acid
CID 66044129
4-[5-(3-bromo-4-fluorophenyl)tetrazol-1-yl]butanoic acid
CID 114020246

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)tetrazol-1-yl]-1-phenylpropan-1-one?
The IUPAC name of 3-[5-(4-chlorophenyl)tetrazol-1-yl]-1-phenylpropan-1-one (CID 46890515) is 3-[5-(4-chlorophenyl)tetrazol-1-yl]-1-phenylpropan-1-one.
What is the SMILES notation for 3-[5-(4-chlorophenyl)tetrazol-1-yl]-1-phenylpropan-1-one?
The canonical SMILES for 3-[5-(4-chlorophenyl)tetrazol-1-yl]-1-phenylpropan-1-one is O=C(CCn1nnnc1-c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 3-[5-(4-chlorophenyl)tetrazol-1-yl]-1-phenylpropan-1-one?
The InChIKey is IHDTZNFRMLYNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O/c17-14-8-6-13(7-9-14)16-18-19-20-21(16)11-10-15(22)12-4-2-1-3-5-12/h1-9H,10-11H2.
What are the key properties of 3-[5-(4-chlorophenyl)tetrazol-1-yl]-1-phenylpropan-1-one?
3-[5-(4-chlorophenyl)tetrazol-1-yl]-1-phenylpropan-1-one has a molecular weight of 312.76 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)tetrazol-1-yl]-1-phenylpropan-1-one is sourced from PubChem (CID 46890515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).