4-(chloromethyl)-1-(2-chloro-3-methylphenyl)triazole

C10H9Cl2N3 — CID 130495737

IUPAC4-(chloromethyl)-1-(2-chloro-3-methylphenyl)triazole
SMILESCc1cccc(-n2cc(CCl)nn2)c1Cl
InChIInChI=1S/C10H9Cl2N3/c1-7-3-2-4-9(10(7)12)15-6-8(5-11)13-14-15/h2-4,6H,5H2,1H3
InChIKeyAOXSNECJWOWSJX-UHFFFAOYSA-N
MW242.11 g/mol
LogP2.97
Rot. Bonds2

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

4-(chloromethyl)-1-(2-chloro-3-methylphenyl)triazole (PubChem CID 130495737) has the molecular formula C10H9Cl2N3 and a molecular weight of 242.11 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(2-chloro-3-methylphenyl)triazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-(2-chloro-3-methylphenyl)triazole
PubChem CID130495737
Molecular FormulaC10H9Cl2N3
Molecular Weight242.11 g/mol
Exact Mass241.02
IUPAC Name4-(chloromethyl)-1-(2-chloro-3-methylphenyl)triazole
SMILESCc1cccc(-n2cc(CCl)nn2)c1Cl
InChIInChI=1S/C10H9Cl2N3/c1-7-3-2-4-9(10(7)12)15-6-8(5-11)13-14-15/h2-4,6H,5H2,1H3
InChIKeyAOXSNECJWOWSJX-UHFFFAOYSA-N
XLogP2.97
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.11
LogP ≤ 52.97
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-(4-bromo-2-methylphenyl)-4-(chloromethyl)triazole
CID 81288012
4-(bromomethyl)-1-(2-methylphenyl)triazole
CID 62401939
1-[1-(2-fluoro-3-methylphenyl)triazol-4-yl]-N-methylmethanamine
CID 165477311
1-[1-(2-fluoro-3-methylphenyl)triazol-4-yl]propan-2-ol
CID 139020849
1-[1-(2-methylphenyl)triazol-4-yl]propan-2-amine
CID 117167503
1-(4-chloro-2-fluorophenyl)-4-(chloromethyl)triazole
CID 62401748
N-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]-N-methylacetamide
CID 154781376
4-(chloromethyl)-1-(2,6-dimethyl-3-nitrophenyl)triazole
CID 55067192
4-(chloromethyl)-1-(3-propan-2-ylphenyl)triazole
CID 62401363
4-(chloromethyl)-1-(5-chloro-2-methyl-4-nitrophenyl)triazole
CID 104668362
8-[4-(2-chloroethyl)triazol-1-yl]-2-methylquinoline
CID 62952942
4-(chloromethyl)-1-(5-methyl-2-nitrophenyl)triazole
CID 112557874

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(2-chloro-3-methylphenyl)triazole?
The IUPAC name of 4-(chloromethyl)-1-(2-chloro-3-methylphenyl)triazole (CID 130495737) is 4-(chloromethyl)-1-(2-chloro-3-methylphenyl)triazole.
What is the SMILES notation for 4-(chloromethyl)-1-(2-chloro-3-methylphenyl)triazole?
The canonical SMILES for 4-(chloromethyl)-1-(2-chloro-3-methylphenyl)triazole is Cc1cccc(-n2cc(CCl)nn2)c1Cl.
What is the InChIKey of 4-(chloromethyl)-1-(2-chloro-3-methylphenyl)triazole?
The InChIKey is AOXSNECJWOWSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2N3/c1-7-3-2-4-9(10(7)12)15-6-8(5-11)13-14-15/h2-4,6H,5H2,1H3.
What are the key properties of 4-(chloromethyl)-1-(2-chloro-3-methylphenyl)triazole?
4-(chloromethyl)-1-(2-chloro-3-methylphenyl)triazole has a molecular weight of 242.11 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(2-chloro-3-methylphenyl)triazole is sourced from PubChem (CID 130495737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).