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

C13H13ClF3N3 — CID 115398567

IUPAC3-(chloromethyl)-4-(2-methylpropyl)-5-(2,3,4-trifluorophenyl)-1,2,4-triazole
SMILESCC(C)Cn1c(CCl)nnc1-c1ccc(F)c(F)c1F
InChIInChI=1S/C13H13ClF3N3/c1-7(2)6-20-10(5-14)18-19-13(20)8-3-4-9(15)12(17)11(8)16/h3-4,7H,5-6H2,1-2H3
InChIKeySSQWSBBMASSTPJ-UHFFFAOYSA-N
MW303.72 g/mol
LogP3.76
Rot. Bonds4

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

3-(chloromethyl)-4-(2-methylpropyl)-5-(2,3,4-trifluorophenyl)-1,2,4-triazole (PubChem CID 115398567) has the molecular formula C13H13ClF3N3 and a molecular weight of 303.72 g/mol. Its IUPAC name is 3-(chloromethyl)-4-(2-methylpropyl)-5-(2,3,4-trifluorophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-(2-methylpropyl)-5-(2,3,4-trifluorophenyl)-1,2,4-triazole
PubChem CID115398567
Molecular FormulaC13H13ClF3N3
Molecular Weight303.72 g/mol
Exact Mass303.08
IUPAC Name3-(chloromethyl)-4-(2-methylpropyl)-5-(2,3,4-trifluorophenyl)-1,2,4-triazole
SMILESCC(C)Cn1c(CCl)nnc1-c1ccc(F)c(F)c1F
InChIInChI=1S/C13H13ClF3N3/c1-7(2)6-20-10(5-14)18-19-13(20)8-3-4-9(15)12(17)11(8)16/h3-4,7H,5-6H2,1-2H3
InChIKeySSQWSBBMASSTPJ-UHFFFAOYSA-N
XLogP3.76
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3-(chloromethyl)-4-(2-methylpropyl)-5-(2,3,4-trifluorophenyl)-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-bromo-2-fluorophenyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113302206
3-(chloromethyl)-5-(2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398656
3-(chloromethyl)-5-(4-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113302170
3-(chloromethyl)-5-(3-fluoro-4-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398693
3-(chloromethyl)-5-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 115398566
3-(chloromethyl)-5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398690
3-(bromomethyl)-5-(2,5-difluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113302600
[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
CID 115397101
[5-(2-fluoro-4-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 112594195
3-(chloromethyl)-5-(3-chloro-4-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398606
[5-(5-chloro-2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
CID 82890463
[5-(2-fluoro-4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 102885893

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-(2-methylpropyl)-5-(2,3,4-trifluorophenyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-(2-methylpropyl)-5-(2,3,4-trifluorophenyl)-1,2,4-triazole (CID 115398567) is 3-(chloromethyl)-4-(2-methylpropyl)-5-(2,3,4-trifluorophenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-(2-methylpropyl)-5-(2,3,4-trifluorophenyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-(2-methylpropyl)-5-(2,3,4-trifluorophenyl)-1,2,4-triazole is CC(C)Cn1c(CCl)nnc1-c1ccc(F)c(F)c1F.
What is the InChIKey of 3-(chloromethyl)-4-(2-methylpropyl)-5-(2,3,4-trifluorophenyl)-1,2,4-triazole?
The InChIKey is SSQWSBBMASSTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3/c1-7(2)6-20-10(5-14)18-19-13(20)8-3-4-9(15)12(17)11(8)16/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 3-(chloromethyl)-4-(2-methylpropyl)-5-(2,3,4-trifluorophenyl)-1,2,4-triazole?
3-(chloromethyl)-4-(2-methylpropyl)-5-(2,3,4-trifluorophenyl)-1,2,4-triazole has a molecular weight of 303.72 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-(2-methylpropyl)-5-(2,3,4-trifluorophenyl)-1,2,4-triazole is sourced from PubChem (CID 115398567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).