4-[3-chloro-2-(2-methylphenyl)propyl]-1-methyltriazole

C13H16ClN3 — CID 107058169

IUPAC4-[3-chloro-2-(2-methylphenyl)propyl]-1-methyltriazole
SMILESCc1ccccc1C(CCl)Cc1cn(C)nn1
InChIInChI=1S/C13H16ClN3/c1-10-5-3-4-6-13(10)11(8-14)7-12-9-17(2)16-15-12/h3-6,9,11H,7-8H2,1-2H3
InChIKeyABAVSQAYLKEMNA-UHFFFAOYSA-N
MW249.75 g/mol
LogP2.69
Rot. Bonds4

About 4-[3-chloro-2-(2-methylphenyl)propyl]-1-methyltriazole

4-[3-chloro-2-(2-methylphenyl)propyl]-1-methyltriazole (PubChem CID 107058169) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is 4-[3-chloro-2-(2-methylphenyl)propyl]-1-methyltriazole.

Molecular Properties

Compound Name4-[3-chloro-2-(2-methylphenyl)propyl]-1-methyltriazole
PubChem CID107058169
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC Name4-[3-chloro-2-(2-methylphenyl)propyl]-1-methyltriazole
SMILESCc1ccccc1C(CCl)Cc1cn(C)nn1
InChIInChI=1S/C13H16ClN3/c1-10-5-3-4-6-13(10)11(8-14)7-12-9-17(2)16-15-12/h3-6,9,11H,7-8H2,1-2H3
InChIKeyABAVSQAYLKEMNA-UHFFFAOYSA-N
XLogP2.69
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 52.69
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

4-[3-bromo-2-(2-methylphenyl)propyl]-1-methyltriazole
CID 107058173
2-(2-chlorophenyl)-N-methyl-3-(1-methyltriazol-4-yl)propan-1-amine
CID 107053484
1-(2-fluoro-3-methylphenyl)-2-(1-methyltriazol-4-yl)ethanamine
CID 107064355
1-(2-bromo-3-methylphenyl)-2-(1-methyltriazol-4-yl)ethanol
CID 107985909
2-(2-chlorophenyl)-3-(1-methyltriazol-4-yl)-N-propan-2-ylpropan-1-amine
CID 107053486
5-[3-chloro-2-(2-methylphenyl)propyl]-1,3-dimethylpyrazole
CID 79418354
1-(1-chloro-4-methylpentan-2-yl)-2-methylbenzene
CID 79419088
1-(5-chloro-2-methylphenyl)-2-(1-methyltriazol-4-yl)ethanol
CID 107065654
3-[3-chloro-2-(2-methylphenyl)propyl]-1-methylindazole
CID 79424447
[3-chloro-2-(2-methylphenyl)propyl]-trimethylsilane
CID 106324212
1-chloro-2-[3-chloro-2-(2-methylphenyl)propyl]benzene
CID 79419089
2-(2-bromophenyl)-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine
CID 107053492

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-2-(2-methylphenyl)propyl]-1-methyltriazole?
The IUPAC name of 4-[3-chloro-2-(2-methylphenyl)propyl]-1-methyltriazole (CID 107058169) is 4-[3-chloro-2-(2-methylphenyl)propyl]-1-methyltriazole.
What is the SMILES notation for 4-[3-chloro-2-(2-methylphenyl)propyl]-1-methyltriazole?
The canonical SMILES for 4-[3-chloro-2-(2-methylphenyl)propyl]-1-methyltriazole is Cc1ccccc1C(CCl)Cc1cn(C)nn1.
What is the InChIKey of 4-[3-chloro-2-(2-methylphenyl)propyl]-1-methyltriazole?
The InChIKey is ABAVSQAYLKEMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-10-5-3-4-6-13(10)11(8-14)7-12-9-17(2)16-15-12/h3-6,9,11H,7-8H2,1-2H3.
What are the key properties of 4-[3-chloro-2-(2-methylphenyl)propyl]-1-methyltriazole?
4-[3-chloro-2-(2-methylphenyl)propyl]-1-methyltriazole has a molecular weight of 249.75 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-2-(2-methylphenyl)propyl]-1-methyltriazole is sourced from PubChem (CID 107058169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).