1-[5-(3,5-dichlorophenyl)tetrazol-2-yl]-3,3-dimethylbutan-2-one

C13H14Cl2N4O — CID 2730556

IUPAC1-[5-(3,5-dichlorophenyl)tetrazol-2-yl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cn1nnc(-c2cc(Cl)cc(Cl)c2)n1
InChIInChI=1S/C13H14Cl2N4O/c1-13(2,3)11(20)7-19-17-12(16-18-19)8-4-9(14)6-10(15)5-8/h4-6H,7H2,1-3H3
InChIKeyYACKSTGPEUUXFY-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.26
Rot. Bonds3

About 1-[5-(3,5-dichlorophenyl)tetrazol-2-yl]-3,3-dimethylbutan-2-one

1-[5-(3,5-dichlorophenyl)tetrazol-2-yl]-3,3-dimethylbutan-2-one (PubChem CID 2730556) has the molecular formula C13H14Cl2N4O and a molecular weight of 313.19 g/mol. Its IUPAC name is 1-[5-(3,5-dichlorophenyl)tetrazol-2-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[5-(3,5-dichlorophenyl)tetrazol-2-yl]-3,3-dimethylbutan-2-one
PubChem CID2730556
Molecular FormulaC13H14Cl2N4O
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name1-[5-(3,5-dichlorophenyl)tetrazol-2-yl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cn1nnc(-c2cc(Cl)cc(Cl)c2)n1
InChIInChI=1S/C13H14Cl2N4O/c1-13(2,3)11(20)7-19-17-12(16-18-19)8-4-9(14)6-10(15)5-8/h4-6H,7H2,1-3H3
InChIKeyYACKSTGPEUUXFY-UHFFFAOYSA-N
XLogP3.26
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,5-dichlorophenyl)tetrazol-2-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[5-(3,5-dichlorophenyl)tetrazol-2-yl]-3,3-dimethylbutan-2-one (CID 2730556) is 1-[5-(3,5-dichlorophenyl)tetrazol-2-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[5-(3,5-dichlorophenyl)tetrazol-2-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[5-(3,5-dichlorophenyl)tetrazol-2-yl]-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)Cn1nnc(-c2cc(Cl)cc(Cl)c2)n1.
What is the InChIKey of 1-[5-(3,5-dichlorophenyl)tetrazol-2-yl]-3,3-dimethylbutan-2-one?
The InChIKey is YACKSTGPEUUXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N4O/c1-13(2,3)11(20)7-19-17-12(16-18-19)8-4-9(14)6-10(15)5-8/h4-6H,7H2,1-3H3.
What are the key properties of 1-[5-(3,5-dichlorophenyl)tetrazol-2-yl]-3,3-dimethylbutan-2-one?
1-[5-(3,5-dichlorophenyl)tetrazol-2-yl]-3,3-dimethylbutan-2-one has a molecular weight of 313.19 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,5-dichlorophenyl)tetrazol-2-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 2730556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).