3-(chloromethyl)-5-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole

C14H16ClF2N3 — CID 115398566

IUPAC3-(chloromethyl)-5-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1c(CCl)nnc1Cc1ccc(F)c(F)c1
InChIInChI=1S/C14H16ClF2N3/c1-9(2)8-20-13(18-19-14(20)7-15)6-10-3-4-11(16)12(17)5-10/h3-5,9H,6-8H2,1-2H3
InChIKeyUAMBNJUGURXJNC-UHFFFAOYSA-N
MW299.75 g/mol
LogP3.54
Rot. Bonds5

About 3-(chloromethyl)-5-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole

3-(chloromethyl)-5-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole (PubChem CID 115398566) has the molecular formula C14H16ClF2N3 and a molecular weight of 299.75 g/mol. Its IUPAC name is 3-(chloromethyl)-5-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole
PubChem CID115398566
Molecular FormulaC14H16ClF2N3
Molecular Weight299.75 g/mol
Exact Mass299.10
IUPAC Name3-(chloromethyl)-5-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1c(CCl)nnc1Cc1ccc(F)c(F)c1
InChIInChI=1S/C14H16ClF2N3/c1-9(2)8-20-13(18-19-14(20)7-15)6-10-3-4-11(16)12(17)5-10/h3-5,9H,6-8H2,1-2H3
InChIKeyUAMBNJUGURXJNC-UHFFFAOYSA-N
XLogP3.54
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole (CID 115398566) is 3-(chloromethyl)-5-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole is CC(C)Cn1c(CCl)nnc1Cc1ccc(F)c(F)c1.
What is the InChIKey of 3-(chloromethyl)-5-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is UAMBNJUGURXJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF2N3/c1-9(2)8-20-13(18-19-14(20)7-15)6-10-3-4-11(16)12(17)5-10/h3-5,9H,6-8H2,1-2H3.
What are the key properties of 3-(chloromethyl)-5-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole?
3-(chloromethyl)-5-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 299.75 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 115398566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).