[2-[3-(bromomethyl)-5-propan-2-yl-1,2,4-triazol-4-yl]-5-chlorophenyl]-phenylmethanone

C19H17BrClN3O — CID 21488681

IUPAC[2-[3-(bromomethyl)-5-propan-2-yl-1,2,4-triazol-4-yl]-5-chlorophenyl]-phenylmethanone
SMILESCC(C)c1nnc(CBr)n1-c1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C19H17BrClN3O/c1-12(2)19-23-22-17(11-20)24(19)16-9-8-14(21)10-15(16)18(25)13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3
InChIKeyONRLGAKWLACPJK-UHFFFAOYSA-N
MW418.72 g/mol
LogP5.17
Rot. Bonds5

About [2-[3-(bromomethyl)-5-propan-2-yl-1,2,4-triazol-4-yl]-5-chlorophenyl]-phenylmethanone

[2-[3-(bromomethyl)-5-propan-2-yl-1,2,4-triazol-4-yl]-5-chlorophenyl]-phenylmethanone (PubChem CID 21488681) has the molecular formula C19H17BrClN3O and a molecular weight of 418.72 g/mol. Its IUPAC name is [2-[3-(bromomethyl)-5-propan-2-yl-1,2,4-triazol-4-yl]-5-chlorophenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-[3-(bromomethyl)-5-propan-2-yl-1,2,4-triazol-4-yl]-5-chlorophenyl]-phenylmethanone
PubChem CID21488681
Molecular FormulaC19H17BrClN3O
Molecular Weight418.72 g/mol
Exact Mass417.02
IUPAC Name[2-[3-(bromomethyl)-5-propan-2-yl-1,2,4-triazol-4-yl]-5-chlorophenyl]-phenylmethanone
SMILESCC(C)c1nnc(CBr)n1-c1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C19H17BrClN3O/c1-12(2)19-23-22-17(11-20)24(19)16-9-8-14(21)10-15(16)18(25)13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3
InChIKeyONRLGAKWLACPJK-UHFFFAOYSA-N
XLogP5.17
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.72
LogP ≤ 55.17
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 [2-[3-(bromomethyl)-5-propan-2-yl-1,2,4-triazol-4-yl]-5-chlorophenyl]-phenylmethanone?
The IUPAC name of [2-[3-(bromomethyl)-5-propan-2-yl-1,2,4-triazol-4-yl]-5-chlorophenyl]-phenylmethanone (CID 21488681) is [2-[3-(bromomethyl)-5-propan-2-yl-1,2,4-triazol-4-yl]-5-chlorophenyl]-phenylmethanone.
What is the SMILES notation for [2-[3-(bromomethyl)-5-propan-2-yl-1,2,4-triazol-4-yl]-5-chlorophenyl]-phenylmethanone?
The canonical SMILES for [2-[3-(bromomethyl)-5-propan-2-yl-1,2,4-triazol-4-yl]-5-chlorophenyl]-phenylmethanone is CC(C)c1nnc(CBr)n1-c1ccc(Cl)cc1C(=O)c1ccccc1.
What is the InChIKey of [2-[3-(bromomethyl)-5-propan-2-yl-1,2,4-triazol-4-yl]-5-chlorophenyl]-phenylmethanone?
The InChIKey is ONRLGAKWLACPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClN3O/c1-12(2)19-23-22-17(11-20)24(19)16-9-8-14(21)10-15(16)18(25)13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3.
What are the key properties of [2-[3-(bromomethyl)-5-propan-2-yl-1,2,4-triazol-4-yl]-5-chlorophenyl]-phenylmethanone?
[2-[3-(bromomethyl)-5-propan-2-yl-1,2,4-triazol-4-yl]-5-chlorophenyl]-phenylmethanone has a molecular weight of 418.72 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(bromomethyl)-5-propan-2-yl-1,2,4-triazol-4-yl]-5-chlorophenyl]-phenylmethanone is sourced from PubChem (CID 21488681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).