1-[4-(5-tert-butyltriazol-1-yl)phenyl]-2-chloroethanone

C14H16ClN3O — CID 2307367

IUPAC1-[4-(5-tert-butyltriazol-1-yl)phenyl]-2-chloroethanone
SMILESCC(C)(C)c1cnnn1-c1ccc(C(=O)CCl)cc1
InChIInChI=1S/C14H16ClN3O/c1-14(2,3)13-9-16-17-18(13)11-6-4-10(5-7-11)12(19)8-15/h4-7,9H,8H2,1-3H3
InChIKeyJXKMRHFSMKUTTP-UHFFFAOYSA-N
MW277.76 g/mol
LogP2.99
Rot. Bonds3

About 1-[4-(5-tert-butyltriazol-1-yl)phenyl]-2-chloroethanone

1-[4-(5-tert-butyltriazol-1-yl)phenyl]-2-chloroethanone (PubChem CID 2307367) has the molecular formula C14H16ClN3O and a molecular weight of 277.76 g/mol. Its IUPAC name is 1-[4-(5-tert-butyltriazol-1-yl)phenyl]-2-chloroethanone.

Molecular Properties

Compound Name1-[4-(5-tert-butyltriazol-1-yl)phenyl]-2-chloroethanone
PubChem CID2307367
Molecular FormulaC14H16ClN3O
Molecular Weight277.76 g/mol
Exact Mass277.10
IUPAC Name1-[4-(5-tert-butyltriazol-1-yl)phenyl]-2-chloroethanone
SMILESCC(C)(C)c1cnnn1-c1ccc(C(=O)CCl)cc1
InChIInChI=1S/C14H16ClN3O/c1-14(2,3)13-9-16-17-18(13)11-6-4-10(5-7-11)12(19)8-15/h4-7,9H,8H2,1-3H3
InChIKeyJXKMRHFSMKUTTP-UHFFFAOYSA-N
XLogP2.99
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.76
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-tert-butyltriazol-1-yl)phenyl]-2-chloroethanone?
The IUPAC name of 1-[4-(5-tert-butyltriazol-1-yl)phenyl]-2-chloroethanone (CID 2307367) is 1-[4-(5-tert-butyltriazol-1-yl)phenyl]-2-chloroethanone.
What is the SMILES notation for 1-[4-(5-tert-butyltriazol-1-yl)phenyl]-2-chloroethanone?
The canonical SMILES for 1-[4-(5-tert-butyltriazol-1-yl)phenyl]-2-chloroethanone is CC(C)(C)c1cnnn1-c1ccc(C(=O)CCl)cc1.
What is the InChIKey of 1-[4-(5-tert-butyltriazol-1-yl)phenyl]-2-chloroethanone?
The InChIKey is JXKMRHFSMKUTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-14(2,3)13-9-16-17-18(13)11-6-4-10(5-7-11)12(19)8-15/h4-7,9H,8H2,1-3H3.
What are the key properties of 1-[4-(5-tert-butyltriazol-1-yl)phenyl]-2-chloroethanone?
1-[4-(5-tert-butyltriazol-1-yl)phenyl]-2-chloroethanone has a molecular weight of 277.76 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-tert-butyltriazol-1-yl)phenyl]-2-chloroethanone is sourced from PubChem (CID 2307367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).