1-[5-(3-chloro-4-methylphenyl)tetrazol-2-yl]-3,3-dimethylbutan-2-one

C14H17ClN4O — CID 2730467

IUPAC1-[5-(3-chloro-4-methylphenyl)tetrazol-2-yl]-3,3-dimethylbutan-2-one
SMILESCc1ccc(-c2nnn(CC(=O)C(C)(C)C)n2)cc1Cl
InChIInChI=1S/C14H17ClN4O/c1-9-5-6-10(7-11(9)15)13-16-18-19(17-13)8-12(20)14(2,3)4/h5-7H,8H2,1-4H3
InChIKeyKBVXRFGDVJFPOI-UHFFFAOYSA-N
MW292.77 g/mol
LogP2.92
Rot. Bonds3

About 1-[5-(3-chloro-4-methylphenyl)tetrazol-2-yl]-3,3-dimethylbutan-2-one

1-[5-(3-chloro-4-methylphenyl)tetrazol-2-yl]-3,3-dimethylbutan-2-one (PubChem CID 2730467) has the molecular formula C14H17ClN4O and a molecular weight of 292.77 g/mol. Its IUPAC name is 1-[5-(3-chloro-4-methylphenyl)tetrazol-2-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[5-(3-chloro-4-methylphenyl)tetrazol-2-yl]-3,3-dimethylbutan-2-one
PubChem CID2730467
Molecular FormulaC14H17ClN4O
Molecular Weight292.77 g/mol
Exact Mass292.11
IUPAC Name1-[5-(3-chloro-4-methylphenyl)tetrazol-2-yl]-3,3-dimethylbutan-2-one
SMILESCc1ccc(-c2nnn(CC(=O)C(C)(C)C)n2)cc1Cl
InChIInChI=1S/C14H17ClN4O/c1-9-5-6-10(7-11(9)15)13-16-18-19(17-13)8-12(20)14(2,3)4/h5-7H,8H2,1-4H3
InChIKeyKBVXRFGDVJFPOI-UHFFFAOYSA-N
XLogP2.92
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-chloro-4-methylphenyl)tetrazol-2-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[5-(3-chloro-4-methylphenyl)tetrazol-2-yl]-3,3-dimethylbutan-2-one (CID 2730467) is 1-[5-(3-chloro-4-methylphenyl)tetrazol-2-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[5-(3-chloro-4-methylphenyl)tetrazol-2-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[5-(3-chloro-4-methylphenyl)tetrazol-2-yl]-3,3-dimethylbutan-2-one is Cc1ccc(-c2nnn(CC(=O)C(C)(C)C)n2)cc1Cl.
What is the InChIKey of 1-[5-(3-chloro-4-methylphenyl)tetrazol-2-yl]-3,3-dimethylbutan-2-one?
The InChIKey is KBVXRFGDVJFPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O/c1-9-5-6-10(7-11(9)15)13-16-18-19(17-13)8-12(20)14(2,3)4/h5-7H,8H2,1-4H3.
What are the key properties of 1-[5-(3-chloro-4-methylphenyl)tetrazol-2-yl]-3,3-dimethylbutan-2-one?
1-[5-(3-chloro-4-methylphenyl)tetrazol-2-yl]-3,3-dimethylbutan-2-one has a molecular weight of 292.77 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-chloro-4-methylphenyl)tetrazol-2-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 2730467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).