3-(bromomethyl)-4-cyclopropyl-5-[(2,6-difluorophenyl)methyl]-1,2,4-triazole

C13H12BrF2N3 — CID 115399192

IUPAC3-(bromomethyl)-4-cyclopropyl-5-[(2,6-difluorophenyl)methyl]-1,2,4-triazole
SMILESFc1cccc(F)c1Cc1nnc(CBr)n1C1CC1
InChIInChI=1S/C13H12BrF2N3/c14-7-13-18-17-12(19(13)8-4-5-8)6-9-10(15)2-1-3-11(9)16/h1-3,8H,4-7H2
InChIKeyPRGJKYCTSLQORH-UHFFFAOYSA-N
MW328.16 g/mol
LogP3.38
Rot. Bonds4

About 3-(bromomethyl)-4-cyclopropyl-5-[(2,6-difluorophenyl)methyl]-1,2,4-triazole

3-(bromomethyl)-4-cyclopropyl-5-[(2,6-difluorophenyl)methyl]-1,2,4-triazole (PubChem CID 115399192) has the molecular formula C13H12BrF2N3 and a molecular weight of 328.16 g/mol. Its IUPAC name is 3-(bromomethyl)-4-cyclopropyl-5-[(2,6-difluorophenyl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-cyclopropyl-5-[(2,6-difluorophenyl)methyl]-1,2,4-triazole
PubChem CID115399192
Molecular FormulaC13H12BrF2N3
Molecular Weight328.16 g/mol
Exact Mass327.02
IUPAC Name3-(bromomethyl)-4-cyclopropyl-5-[(2,6-difluorophenyl)methyl]-1,2,4-triazole
SMILESFc1cccc(F)c1Cc1nnc(CBr)n1C1CC1
InChIInChI=1S/C13H12BrF2N3/c14-7-13-18-17-12(19(13)8-4-5-8)6-9-10(15)2-1-3-11(9)16/h1-3,8H,4-7H2
InChIKeyPRGJKYCTSLQORH-UHFFFAOYSA-N
XLogP3.38
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 53.38
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-(bromomethyl)-4-cyclopropyl-5-[(2,6-difluorophenyl)methyl]-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-cyclopropyl-5-[(2,6-difluorophenyl)methyl]-1,2,4-triazole (CID 115399192) is 3-(bromomethyl)-4-cyclopropyl-5-[(2,6-difluorophenyl)methyl]-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-cyclopropyl-5-[(2,6-difluorophenyl)methyl]-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-cyclopropyl-5-[(2,6-difluorophenyl)methyl]-1,2,4-triazole is Fc1cccc(F)c1Cc1nnc(CBr)n1C1CC1.
What is the InChIKey of 3-(bromomethyl)-4-cyclopropyl-5-[(2,6-difluorophenyl)methyl]-1,2,4-triazole?
The InChIKey is PRGJKYCTSLQORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF2N3/c14-7-13-18-17-12(19(13)8-4-5-8)6-9-10(15)2-1-3-11(9)16/h1-3,8H,4-7H2.
What are the key properties of 3-(bromomethyl)-4-cyclopropyl-5-[(2,6-difluorophenyl)methyl]-1,2,4-triazole?
3-(bromomethyl)-4-cyclopropyl-5-[(2,6-difluorophenyl)methyl]-1,2,4-triazole has a molecular weight of 328.16 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-cyclopropyl-5-[(2,6-difluorophenyl)methyl]-1,2,4-triazole is sourced from PubChem (CID 115399192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).