1-[5-(chloromethyl)-2-methylphenyl]benzotriazole

C14H12ClN3 — CID 105405922

IUPAC1-[5-(chloromethyl)-2-methylphenyl]benzotriazole
SMILESCc1ccc(CCl)cc1-n1nnc2ccccc21
InChIInChI=1S/C14H12ClN3/c1-10-6-7-11(9-15)8-14(10)18-13-5-3-2-4-12(13)16-17-18/h2-8H,9H2,1H3
InChIKeyPYYFXANMBUHWMG-UHFFFAOYSA-N
MW257.72 g/mol
LogP3.47
Rot. Bonds2

About 1-[5-(chloromethyl)-2-methylphenyl]benzotriazole

1-[5-(chloromethyl)-2-methylphenyl]benzotriazole (PubChem CID 105405922) has the molecular formula C14H12ClN3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 1-[5-(chloromethyl)-2-methylphenyl]benzotriazole.

Molecular Properties

Compound Name1-[5-(chloromethyl)-2-methylphenyl]benzotriazole
PubChem CID105405922
Molecular FormulaC14H12ClN3
Molecular Weight257.72 g/mol
Exact Mass257.07
IUPAC Name1-[5-(chloromethyl)-2-methylphenyl]benzotriazole
SMILESCc1ccc(CCl)cc1-n1nnc2ccccc21
InChIInChI=1S/C14H12ClN3/c1-10-6-7-11(9-15)8-14(10)18-13-5-3-2-4-12(13)16-17-18/h2-8H,9H2,1H3
InChIKeyPYYFXANMBUHWMG-UHFFFAOYSA-N
XLogP3.47
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 53.47
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-(chloromethyl)-2-pyridinyl]benzotriazole
CID 61257847
1-(2-ethyl-5-methyl-4-pyridinyl)benzotriazole
CID 129169740
1-(2-ethyl-3-methylphenyl)benzotriazole
CID 167170064
1-[4-(chloromethyl)-3-pyridinyl]benzotriazole
CID 105067552
4-(benzotriazol-1-yl)benzene-1,3-diol
CID 19816499
[2-(benzotriazol-1-yl)-4-methylphenyl]phosphane
CID 170034052
1-[2-(bromomethyl)-4-methylphenyl]benzotriazole
CID 114054750
[2-(benzotriazol-1-yl)-5-methylphenyl]methanamine
CID 114016678
3-(benzotriazol-1-yl)-2,5-dimethylaniline
CID 175638112
2-(benzotriazol-1-yl)-4-(benzotriazol-1-ylmethyl)benzonitrile
CID 155216027
1-[4-(benzotriazol-1-yl)-3-fluorophenyl]propan-2-amine
CID 63816562
1-[5-(chloromethyl)-2-methylphenyl]piperidine
CID 118084107

Frequently Asked Questions

What is the IUPAC name of 1-[5-(chloromethyl)-2-methylphenyl]benzotriazole?
The IUPAC name of 1-[5-(chloromethyl)-2-methylphenyl]benzotriazole (CID 105405922) is 1-[5-(chloromethyl)-2-methylphenyl]benzotriazole.
What is the SMILES notation for 1-[5-(chloromethyl)-2-methylphenyl]benzotriazole?
The canonical SMILES for 1-[5-(chloromethyl)-2-methylphenyl]benzotriazole is Cc1ccc(CCl)cc1-n1nnc2ccccc21.
What is the InChIKey of 1-[5-(chloromethyl)-2-methylphenyl]benzotriazole?
The InChIKey is PYYFXANMBUHWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3/c1-10-6-7-11(9-15)8-14(10)18-13-5-3-2-4-12(13)16-17-18/h2-8H,9H2,1H3.
What are the key properties of 1-[5-(chloromethyl)-2-methylphenyl]benzotriazole?
1-[5-(chloromethyl)-2-methylphenyl]benzotriazole has a molecular weight of 257.72 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(chloromethyl)-2-methylphenyl]benzotriazole is sourced from PubChem (CID 105405922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).