3-(chloromethyl)-5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole

C15H20ClN3 — CID 115398690

IUPAC3-(chloromethyl)-5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCc1cc(C)cc(-c2nnc(CCl)n2CC(C)C)c1
InChIInChI=1S/C15H20ClN3/c1-10(2)9-19-14(8-16)17-18-15(19)13-6-11(3)5-12(4)7-13/h5-7,10H,8-9H2,1-4H3
InChIKeyHSGWDLYPNQFFHJ-UHFFFAOYSA-N
MW277.80 g/mol
LogP3.96
Rot. Bonds4

About 3-(chloromethyl)-5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole

3-(chloromethyl)-5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole (PubChem CID 115398690) has the molecular formula C15H20ClN3 and a molecular weight of 277.80 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
PubChem CID115398690
Molecular FormulaC15H20ClN3
Molecular Weight277.80 g/mol
Exact Mass277.13
IUPAC Name3-(chloromethyl)-5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCc1cc(C)cc(-c2nnc(CCl)n2CC(C)C)c1
InChIInChI=1S/C15H20ClN3/c1-10(2)9-19-14(8-16)17-18-15(19)13-6-11(3)5-12(4)7-13/h5-7,10H,8-9H2,1-4H3
InChIKeyHSGWDLYPNQFFHJ-UHFFFAOYSA-N
XLogP3.96
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 53.96
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

[5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 112594135
3-(chloromethyl)-5-(4-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113302170
3-(chloromethyl)-5-(3-chloro-4-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398606
3-(chloromethyl)-5-(3-fluoro-4-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398693
3-(chloromethyl)-5-(3-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398556
3-(chloromethyl)-5-(2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398656
3-(chloromethyl)-4-(2-methylpropyl)-5-(3-methylsulfonylphenyl)-1,2,4-triazole
CID 115398659
3-(4-bromo-2-fluorophenyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113302206
3-(chloromethyl)-4-(2-methylpropyl)-5-(2,3,4-trifluorophenyl)-1,2,4-triazole
CID 115398567
3-(chloromethyl)-5-(3-methylphenyl)-4-propyl-1,2,4-triazole
CID 115398319
3-(chloromethyl)-4-(3,5-dimethylphenyl)-5-(2-methylpropyl)-1,2,4-triazole
CID 83968209
3-(bromomethyl)-5-(3,4-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115400132

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole (CID 115398690) is 3-(chloromethyl)-5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole is Cc1cc(C)cc(-c2nnc(CCl)n2CC(C)C)c1.
What is the InChIKey of 3-(chloromethyl)-5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is HSGWDLYPNQFFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3/c1-10(2)9-19-14(8-16)17-18-15(19)13-6-11(3)5-12(4)7-13/h5-7,10H,8-9H2,1-4H3.
What are the key properties of 3-(chloromethyl)-5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole?
3-(chloromethyl)-5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 277.80 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 115398690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).