5-(chloromethyl)-1-(3-propan-2-ylphenyl)triazole

C12H14ClN3 — CID 56772051

IUPAC5-(chloromethyl)-1-(3-propan-2-ylphenyl)triazole
SMILESCC(C)c1cccc(-n2nncc2CCl)c1
InChIInChI=1S/C12H14ClN3/c1-9(2)10-4-3-5-11(6-10)16-12(7-13)8-14-15-16/h3-6,8-9H,7H2,1-2H3
InChIKeyDKOFSTDIIAZERI-UHFFFAOYSA-N
MW235.72 g/mol
LogP3.13
Rot. Bonds3

About 5-(chloromethyl)-1-(3-propan-2-ylphenyl)triazole

5-(chloromethyl)-1-(3-propan-2-ylphenyl)triazole (PubChem CID 56772051) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is 5-(chloromethyl)-1-(3-propan-2-ylphenyl)triazole.

Molecular Properties

Compound Name5-(chloromethyl)-1-(3-propan-2-ylphenyl)triazole
PubChem CID56772051
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC Name5-(chloromethyl)-1-(3-propan-2-ylphenyl)triazole
SMILESCC(C)c1cccc(-n2nncc2CCl)c1
InChIInChI=1S/C12H14ClN3/c1-9(2)10-4-3-5-11(6-10)16-12(7-13)8-14-15-16/h3-6,8-9H,7H2,1-2H3
InChIKeyDKOFSTDIIAZERI-UHFFFAOYSA-N
XLogP3.13
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 53.13
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

1,5-Diphenyl-1H-1,2,3-triazole
CID 281048
1-benzyl-4-(chloromethyl)-1H-1,2,3-triazole
CID 12905755
1-(4-Methylphenyl)-5-phenyltriazole
CID 13024881
1-(4-isopropylphenyl)-1H-1,2,3-triazole
CID 58170200
5-butyl-1-(4-(trifluoromethyl)phenyl)-1H-1,2,3-triazole
CID 11507289
5-butyl-1-(4-ethynylphenyl)-1H-1,2,3-triazole
CID 11701357
5-(3-Methylphenyl)-1-phenyltriazole
CID 60154823
3-[1-(3,5-Ditert-butylphenyl)triazol-4-yl]propan-1-amine;hydrochloride
CID 137655583
2-chloro-N'-[3-[1-(3-phenylphenyl)triazol-4-yl]propyl]ethanimidamide
CID 155553395
5-Methyl-1-[4-(trifluoromethyl)phenyl]triazole
CID 141281301
1-(3,5-Dimethylphenyl)-4-phenyl-1H-1,2,3-triazole
CID 102261655
1-(3-Methylphenyl)-4-phenyl-1H-1,2,3-triazole
CID 122205254

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1-(3-propan-2-ylphenyl)triazole?
The IUPAC name of 5-(chloromethyl)-1-(3-propan-2-ylphenyl)triazole (CID 56772051) is 5-(chloromethyl)-1-(3-propan-2-ylphenyl)triazole.
What is the SMILES notation for 5-(chloromethyl)-1-(3-propan-2-ylphenyl)triazole?
The canonical SMILES for 5-(chloromethyl)-1-(3-propan-2-ylphenyl)triazole is CC(C)c1cccc(-n2nncc2CCl)c1.
What is the InChIKey of 5-(chloromethyl)-1-(3-propan-2-ylphenyl)triazole?
The InChIKey is DKOFSTDIIAZERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3/c1-9(2)10-4-3-5-11(6-10)16-12(7-13)8-14-15-16/h3-6,8-9H,7H2,1-2H3.
What are the key properties of 5-(chloromethyl)-1-(3-propan-2-ylphenyl)triazole?
5-(chloromethyl)-1-(3-propan-2-ylphenyl)triazole has a molecular weight of 235.72 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-(3-propan-2-ylphenyl)triazole is sourced from PubChem (CID 56772051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).