4-(1-bromopropyl)-1-(4-propan-2-yloxyphenyl)triazole

C14H18BrN3O — CID 113482816

IUPAC4-(1-bromopropyl)-1-(4-propan-2-yloxyphenyl)triazole
SMILESCCC(Br)c1cn(-c2ccc(OC(C)C)cc2)nn1
InChIInChI=1S/C14H18BrN3O/c1-4-13(15)14-9-18(17-16-14)11-5-7-12(8-6-11)19-10(2)3/h5-10,13H,4H2,1-3H3
InChIKeyQSKAQAKBIOOUPZ-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.90
Rot. Bonds5

About 4-(1-bromopropyl)-1-(4-propan-2-yloxyphenyl)triazole

4-(1-bromopropyl)-1-(4-propan-2-yloxyphenyl)triazole (PubChem CID 113482816) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 4-(1-bromopropyl)-1-(4-propan-2-yloxyphenyl)triazole.

Molecular Properties

Compound Name4-(1-bromopropyl)-1-(4-propan-2-yloxyphenyl)triazole
PubChem CID113482816
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name4-(1-bromopropyl)-1-(4-propan-2-yloxyphenyl)triazole
SMILESCCC(Br)c1cn(-c2ccc(OC(C)C)cc2)nn1
InChIInChI=1S/C14H18BrN3O/c1-4-13(15)14-9-18(17-16-14)11-5-7-12(8-6-11)19-10(2)3/h5-10,13H,4H2,1-3H3
InChIKeyQSKAQAKBIOOUPZ-UHFFFAOYSA-N
XLogP3.90
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(4-propan-2-yloxyphenyl)triazol-4-yl]methyl]ethanamine
CID 66206682
4-(1-bromopropyl)-1-(5-methoxy-2-methylphenyl)triazole
CID 114252887
4-(1-chloroethyl)-1-(4-ethoxyphenyl)triazole
CID 81444878
3-[1-(4-propan-2-yloxyphenyl)triazol-4-yl]propanoic acid
CID 107460448
4-(1-bromoethyl)-1-(4-propan-2-ylphenyl)triazole
CID 81444887
1-[1-(4-ethylphenyl)triazol-4-yl]propan-1-amine
CID 114160847
1-(4-propan-2-yloxyphenyl)pyrazole
CID 171743656
1-[1-(4-methoxyphenyl)triazol-4-yl]-N-methylethanamine
CID 117167721
1-[1-(3-butan-2-yloxyphenyl)triazol-4-yl]propan-1-amine
CID 106227126
4-(4-butyltriazol-1-yl)-N'-(4-propan-2-yloxybenzoyl)benzohydrazide
CID 164907696
4-(1-chloroethyl)-1-(4-ethylphenyl)triazole
CID 81444797
1-[1-(6-bromonaphthalen-2-yl)triazol-4-yl]propan-1-amine
CID 106227230

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromopropyl)-1-(4-propan-2-yloxyphenyl)triazole?
The IUPAC name of 4-(1-bromopropyl)-1-(4-propan-2-yloxyphenyl)triazole (CID 113482816) is 4-(1-bromopropyl)-1-(4-propan-2-yloxyphenyl)triazole.
What is the SMILES notation for 4-(1-bromopropyl)-1-(4-propan-2-yloxyphenyl)triazole?
The canonical SMILES for 4-(1-bromopropyl)-1-(4-propan-2-yloxyphenyl)triazole is CCC(Br)c1cn(-c2ccc(OC(C)C)cc2)nn1.
What is the InChIKey of 4-(1-bromopropyl)-1-(4-propan-2-yloxyphenyl)triazole?
The InChIKey is QSKAQAKBIOOUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-4-13(15)14-9-18(17-16-14)11-5-7-12(8-6-11)19-10(2)3/h5-10,13H,4H2,1-3H3.
What are the key properties of 4-(1-bromopropyl)-1-(4-propan-2-yloxyphenyl)triazole?
4-(1-bromopropyl)-1-(4-propan-2-yloxyphenyl)triazole has a molecular weight of 324.22 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromopropyl)-1-(4-propan-2-yloxyphenyl)triazole is sourced from PubChem (CID 113482816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).