5-[[1-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1-propan-2-yl-1,2,4-triazole

C17H22ClN3 — CID 66033861

IUPAC5-[[1-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1ncnc1CC1(CCl)CCCc2ccccc21
InChIInChI=1S/C17H22ClN3/c1-13(2)21-16(19-12-20-21)10-17(11-18)9-5-7-14-6-3-4-8-15(14)17/h3-4,6,8,12-13H,5,7,9-11H2,1-2H3
InChIKeyFZVKULVWGSEUGW-UHFFFAOYSA-N
MW303.84 g/mol
LogP3.91
Rot. Bonds4

About 5-[[1-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1-propan-2-yl-1,2,4-triazole

5-[[1-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1-propan-2-yl-1,2,4-triazole (PubChem CID 66033861) has the molecular formula C17H22ClN3 and a molecular weight of 303.84 g/mol. Its IUPAC name is 5-[[1-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name5-[[1-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1-propan-2-yl-1,2,4-triazole
PubChem CID66033861
Molecular FormulaC17H22ClN3
Molecular Weight303.84 g/mol
Exact Mass303.15
IUPAC Name5-[[1-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1ncnc1CC1(CCl)CCCc2ccccc21
InChIInChI=1S/C17H22ClN3/c1-13(2)21-16(19-12-20-21)10-17(11-18)9-5-7-14-6-3-4-8-15(14)17/h3-4,6,8,12-13H,5,7,9-11H2,1-2H3
InChIKeyFZVKULVWGSEUGW-UHFFFAOYSA-N
XLogP3.91
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.84
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-[[1-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1-propan-2-yl-1,2,4-triazole?
The IUPAC name of 5-[[1-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1-propan-2-yl-1,2,4-triazole (CID 66033861) is 5-[[1-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 5-[[1-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 5-[[1-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1-propan-2-yl-1,2,4-triazole is CC(C)n1ncnc1CC1(CCl)CCCc2ccccc21.
What is the InChIKey of 5-[[1-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1-propan-2-yl-1,2,4-triazole?
The InChIKey is FZVKULVWGSEUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3/c1-13(2)21-16(19-12-20-21)10-17(11-18)9-5-7-14-6-3-4-8-15(14)17/h3-4,6,8,12-13H,5,7,9-11H2,1-2H3.
What are the key properties of 5-[[1-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1-propan-2-yl-1,2,4-triazole?
5-[[1-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1-propan-2-yl-1,2,4-triazole has a molecular weight of 303.84 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 66033861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).