3-(chloromethyl)-5-(4-fluoro-2-methylphenyl)-4-propan-2-yl-1,2,4-triazole

C13H15ClFN3 — CID 113400434

IUPAC3-(chloromethyl)-5-(4-fluoro-2-methylphenyl)-4-propan-2-yl-1,2,4-triazole
SMILESCc1cc(F)ccc1-c1nnc(CCl)n1C(C)C
InChIInChI=1S/C13H15ClFN3/c1-8(2)18-12(7-14)16-17-13(18)11-5-4-10(15)6-9(11)3/h4-6,8H,7H2,1-3H3
InChIKeyOMBSPHVCCGELOT-UHFFFAOYSA-N
MW267.74 g/mol
LogP3.71
Rot. Bonds3

About 3-(chloromethyl)-5-(4-fluoro-2-methylphenyl)-4-propan-2-yl-1,2,4-triazole

3-(chloromethyl)-5-(4-fluoro-2-methylphenyl)-4-propan-2-yl-1,2,4-triazole (PubChem CID 113400434) has the molecular formula C13H15ClFN3 and a molecular weight of 267.74 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(4-fluoro-2-methylphenyl)-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-(4-fluoro-2-methylphenyl)-4-propan-2-yl-1,2,4-triazole
PubChem CID113400434
Molecular FormulaC13H15ClFN3
Molecular Weight267.74 g/mol
Exact Mass267.09
IUPAC Name3-(chloromethyl)-5-(4-fluoro-2-methylphenyl)-4-propan-2-yl-1,2,4-triazole
SMILESCc1cc(F)ccc1-c1nnc(CCl)n1C(C)C
InChIInChI=1S/C13H15ClFN3/c1-8(2)18-12(7-14)16-17-13(18)11-5-4-10(15)6-9(11)3/h4-6,8H,7H2,1-3H3
InChIKeyOMBSPHVCCGELOT-UHFFFAOYSA-N
XLogP3.71
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 53.71
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

[5-(5-fluoro-2-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 115396118
3-(chloromethyl)-5-(2-fluoro-4-nitrophenyl)-4-propan-2-yl-1,2,4-triazole
CID 115397683
[5-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 115396082
3-(chloromethyl)-4-ethyl-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole
CID 115398129
4-tert-butyl-3-(chloromethyl)-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole
CID 113302014
4-tert-butyl-3-(chloromethyl)-5-(2,4-difluorophenyl)-1,2,4-triazole
CID 113301986
5-(4-fluoro-2-methylphenyl)-2,3-di(propan-2-yl)imidazol-4-amine
CID 62219616
3-(chloromethyl)-5-(4-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113302170
3-(2-bromo-4-fluorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
CID 113301979
3-(2,4-difluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 113300104
3-(chloromethyl)-5-(2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398656
3-(4-bromo-2-fluorophenyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113302206

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-(4-fluoro-2-methylphenyl)-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-(4-fluoro-2-methylphenyl)-4-propan-2-yl-1,2,4-triazole (CID 113400434) is 3-(chloromethyl)-5-(4-fluoro-2-methylphenyl)-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-(4-fluoro-2-methylphenyl)-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-(4-fluoro-2-methylphenyl)-4-propan-2-yl-1,2,4-triazole is Cc1cc(F)ccc1-c1nnc(CCl)n1C(C)C.
What is the InChIKey of 3-(chloromethyl)-5-(4-fluoro-2-methylphenyl)-4-propan-2-yl-1,2,4-triazole?
The InChIKey is OMBSPHVCCGELOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3/c1-8(2)18-12(7-14)16-17-13(18)11-5-4-10(15)6-9(11)3/h4-6,8H,7H2,1-3H3.
What are the key properties of 3-(chloromethyl)-5-(4-fluoro-2-methylphenyl)-4-propan-2-yl-1,2,4-triazole?
3-(chloromethyl)-5-(4-fluoro-2-methylphenyl)-4-propan-2-yl-1,2,4-triazole has a molecular weight of 267.74 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(4-fluoro-2-methylphenyl)-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 113400434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).