1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1-chloropropyl)triazole

C14H16ClN3 — CID 113482950

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1-chloropropyl)triazole
SMILESCCC(Cl)c1cn(CC2Cc3ccccc32)nn1
InChIInChI=1S/C14H16ClN3/c1-2-13(15)14-9-18(17-16-14)8-11-7-10-5-3-4-6-12(10)11/h3-6,9,11,13H,2,7-8H2,1H3
InChIKeyJKALVDBQUYYPDR-UHFFFAOYSA-N
MW261.76 g/mol
LogP3.31
Rot. Bonds4

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1-chloropropyl)triazole

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1-chloropropyl)triazole (PubChem CID 113482950) has the molecular formula C14H16ClN3 and a molecular weight of 261.76 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1-chloropropyl)triazole.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1-chloropropyl)triazole
PubChem CID113482950
Molecular FormulaC14H16ClN3
Molecular Weight261.76 g/mol
Exact Mass261.10
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1-chloropropyl)triazole
SMILESCCC(Cl)c1cn(CC2Cc3ccccc32)nn1
InChIInChI=1S/C14H16ClN3/c1-2-13(15)14-9-18(17-16-14)8-11-7-10-5-3-4-6-12(10)11/h3-6,9,11,13H,2,7-8H2,1H3
InChIKeyJKALVDBQUYYPDR-UHFFFAOYSA-N
XLogP3.31
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.76
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2-bromoethyl)triazole
CID 66395267
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1-chloroethyl)piperidine
CID 106838163
1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)triazol-4-yl]ethanol
CID 81444003
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pyrazole-3-carboxylic acid
CID 66419926
4-(1-bromoethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)triazole
CID 104771073
4-(1-chloropropyl)-1-[(5-fluoro-2-methylphenyl)methyl]triazole
CID 105374826
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethylpentan-2-ol
CID 115816723
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethylbenzimidazol-2-one
CID 116621220
7-(bromomethyl)bicyclo[4.2.0]octa-1,3,5-triene
CID 65438345
methyl 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-propan-2-yltriazole-4-carboxylate
CID 102644028
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethylimidazole-4-sulfonamide
CID 81342287
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxypentan-2-one
CID 103453062

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1-chloropropyl)triazole?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1-chloropropyl)triazole (CID 113482950) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1-chloropropyl)triazole.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1-chloropropyl)triazole?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1-chloropropyl)triazole is CCC(Cl)c1cn(CC2Cc3ccccc32)nn1.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1-chloropropyl)triazole?
The InChIKey is JKALVDBQUYYPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3/c1-2-13(15)14-9-18(17-16-14)8-11-7-10-5-3-4-6-12(10)11/h3-6,9,11,13H,2,7-8H2,1H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1-chloropropyl)triazole?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1-chloropropyl)triazole has a molecular weight of 261.76 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1-chloropropyl)triazole is sourced from PubChem (CID 113482950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).