3-(chloromethyl)-5-(2-chloro-4-methylphenyl)-4-methyl-1,2,4-triazole

C11H11Cl2N3 — CID 106864685

IUPAC3-(chloromethyl)-5-(2-chloro-4-methylphenyl)-4-methyl-1,2,4-triazole
SMILESCc1ccc(-c2nnc(CCl)n2C)c(Cl)c1
InChIInChI=1S/C11H11Cl2N3/c1-7-3-4-8(9(13)5-7)11-15-14-10(6-12)16(11)2/h3-5H,6H2,1-2H3
InChIKeySHVJWLRRCKKAGK-UHFFFAOYSA-N
MW256.14 g/mol
LogP3.18
Rot. Bonds2

About 3-(chloromethyl)-5-(2-chloro-4-methylphenyl)-4-methyl-1,2,4-triazole

3-(chloromethyl)-5-(2-chloro-4-methylphenyl)-4-methyl-1,2,4-triazole (PubChem CID 106864685) has the molecular formula C11H11Cl2N3 and a molecular weight of 256.14 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(2-chloro-4-methylphenyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-(2-chloro-4-methylphenyl)-4-methyl-1,2,4-triazole
PubChem CID106864685
Molecular FormulaC11H11Cl2N3
Molecular Weight256.14 g/mol
Exact Mass255.03
IUPAC Name3-(chloromethyl)-5-(2-chloro-4-methylphenyl)-4-methyl-1,2,4-triazole
SMILESCc1ccc(-c2nnc(CCl)n2C)c(Cl)c1
InChIInChI=1S/C11H11Cl2N3/c1-7-3-4-8(9(13)5-7)11-15-14-10(6-12)16(11)2/h3-5H,6H2,1-2H3
InChIKeySHVJWLRRCKKAGK-UHFFFAOYSA-N
XLogP3.18
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.14
LogP ≤ 53.18
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

3-(chloromethyl)-5-(5-chloro-2-methylphenyl)-4-methyl-1,2,4-triazole
CID 82890305
3-(chloromethyl)-5-(2,5-dibromophenyl)-4-methyl-1,2,4-triazole
CID 114376453
[5-(2-chloro-4-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
CID 106864708
3-(bromomethyl)-5-(2-chloro-4-methylphenyl)-4-cyclopropyl-1,2,4-triazole
CID 106864691
4-tert-butyl-3-(chloromethyl)-5-(2,4-dichlorophenyl)-1,2,4-triazole
CID 115397876
3-[2-bromo-5-(trifluoromethyl)phenyl]-5-(chloromethyl)-4-methyl-1,2,4-triazole
CID 113302151
3-(4-bromo-2-chlorophenyl)-5-(chloromethyl)-4-phenyl-1,2,4-triazole
CID 115397312
5-(2-chloro-4-methylphenyl)-N,4-diethyl-1,2,4-triazol-3-amine
CID 106860889
3-(bromomethyl)-5-(2-fluoro-5-methylphenyl)-4-methyl-1,2,4-triazole
CID 115399976
6-chloro-3-(2-chloro-4-methylphenyl)-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 106861757
[5-(4-chloro-2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 112593844
2,5-bis(2-chloro-4-methylphenyl)-1,3,4-oxadiazole
CID 59937379

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-(2-chloro-4-methylphenyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-(2-chloro-4-methylphenyl)-4-methyl-1,2,4-triazole (CID 106864685) is 3-(chloromethyl)-5-(2-chloro-4-methylphenyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-(2-chloro-4-methylphenyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-(2-chloro-4-methylphenyl)-4-methyl-1,2,4-triazole is Cc1ccc(-c2nnc(CCl)n2C)c(Cl)c1.
What is the InChIKey of 3-(chloromethyl)-5-(2-chloro-4-methylphenyl)-4-methyl-1,2,4-triazole?
The InChIKey is SHVJWLRRCKKAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2N3/c1-7-3-4-8(9(13)5-7)11-15-14-10(6-12)16(11)2/h3-5H,6H2,1-2H3.
What are the key properties of 3-(chloromethyl)-5-(2-chloro-4-methylphenyl)-4-methyl-1,2,4-triazole?
3-(chloromethyl)-5-(2-chloro-4-methylphenyl)-4-methyl-1,2,4-triazole has a molecular weight of 256.14 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(2-chloro-4-methylphenyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 106864685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).