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

C14H18ClN3 — CID 115398656

IUPAC3-(chloromethyl)-5-(2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCc1ccccc1-c1nnc(CCl)n1CC(C)C
InChIInChI=1S/C14H18ClN3/c1-10(2)9-18-13(8-15)16-17-14(18)12-7-5-4-6-11(12)3/h4-7,10H,8-9H2,1-3H3
InChIKeyDUOQHHIUFDRXSF-UHFFFAOYSA-N
MW263.77 g/mol
LogP3.65
Rot. Bonds4

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

3-(chloromethyl)-5-(2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole (PubChem CID 115398656) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-(2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
PubChem CID115398656
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC Name3-(chloromethyl)-5-(2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCc1ccccc1-c1nnc(CCl)n1CC(C)C
InChIInChI=1S/C14H18ClN3/c1-10(2)9-18-13(8-15)16-17-14(18)12-7-5-4-6-11(12)3/h4-7,10H,8-9H2,1-3H3
InChIKeyDUOQHHIUFDRXSF-UHFFFAOYSA-N
XLogP3.65
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 53.65
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)-4-(2-methylpropyl)-5-(2,3,4-trifluorophenyl)-1,2,4-triazole
CID 115398567
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-(4-bromo-2-fluorophenyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113302206
3-(chloromethyl)-5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398690
3-(chloromethyl)-5-(3-fluoro-4-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398693
[5-(5-chloro-2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
CID 82890463
3-(chloromethyl)-4-(2-methylpropyl)-5-(3-methylsulfonylphenyl)-1,2,4-triazole
CID 115398659
3-(chloromethyl)-5-(3-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398556
[5-(3-bromo-2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
CID 115397198
3-(chloromethyl)-5-[(3-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 115398657
2-(2-methylphenyl)-3-(2-methylpropyl)imidazo[4,5-b]quinoxaline
CID 942140

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-(2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-(2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole (CID 115398656) is 3-(chloromethyl)-5-(2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-(2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-(2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole is Cc1ccccc1-c1nnc(CCl)n1CC(C)C.
What is the InChIKey of 3-(chloromethyl)-5-(2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is DUOQHHIUFDRXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c1-10(2)9-18-13(8-15)16-17-14(18)12-7-5-4-6-11(12)3/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 3-(chloromethyl)-5-(2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole?
3-(chloromethyl)-5-(2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 263.77 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 115398656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).