3-(bromomethyl)-4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole

C9H8BrF6N3 — CID 103311309

IUPAC3-(bromomethyl)-4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole
SMILESFC(F)(F)C(c1nnc(CBr)n1C1CC1)C(F)(F)F
InChIInChI=1S/C9H8BrF6N3/c10-3-5-17-18-7(19(5)4-1-2-4)6(8(11,12)13)9(14,15)16/h4,6H,1-3H2
InChIKeySZTJSOAOZYUTCB-UHFFFAOYSA-N
MW352.08 g/mol
LogP3.72
Rot. Bonds3

About 3-(bromomethyl)-4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole

3-(bromomethyl)-4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole (PubChem CID 103311309) has the molecular formula C9H8BrF6N3 and a molecular weight of 352.08 g/mol. Its IUPAC name is 3-(bromomethyl)-4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole
PubChem CID103311309
Molecular FormulaC9H8BrF6N3
Molecular Weight352.08 g/mol
Exact Mass350.98
IUPAC Name3-(bromomethyl)-4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole
SMILESFC(F)(F)C(c1nnc(CBr)n1C1CC1)C(F)(F)F
InChIInChI=1S/C9H8BrF6N3/c10-3-5-17-18-7(19(5)4-1-2-4)6(8(11,12)13)9(14,15)16/h4,6H,1-3H2
InChIKeySZTJSOAOZYUTCB-UHFFFAOYSA-N
XLogP3.72
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.08
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(bromomethyl)-4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-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-bromo-4,5-dicyclopropyl-4H-1,2,4-triazole
CID 125424465
3,4-Di(propan-2-yl)-5-(trifluoromethyl)-1,2,4-triazole
CID 57973802
3-Tert-butyl-5-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 59539572
3-Cyclopropyl-5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 71010953
3-Cyclopropyl-5-ethyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 117905819
4-Methyl-3-propan-2-yl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 158464728
3-(Difluoromethyl)-4,5-di(propan-2-yl)-1,2,4-triazole
CID 176773653
4-Butan-2-yl-3,5-bis(trifluoromethyl)-1,2,4-triazole
CID 21811638
3-Chloro-5-cyclopropyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 63385163
3-(Bromomethyl)-4-cyclopropyl-5-(4,4-difluorocyclohexyl)-1,2,4-triazole
CID 81934656
3-(Bromomethyl)-4-cyclopropyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole
CID 103213703
3-(Bromomethyl)-4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213705

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole (CID 103311309) is 3-(bromomethyl)-4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole is FC(F)(F)C(c1nnc(CBr)n1C1CC1)C(F)(F)F.
What is the InChIKey of 3-(bromomethyl)-4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole?
The InChIKey is SZTJSOAOZYUTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF6N3/c10-3-5-17-18-7(19(5)4-1-2-4)6(8(11,12)13)9(14,15)16/h4,6H,1-3H2.
What are the key properties of 3-(bromomethyl)-4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole?
3-(bromomethyl)-4-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole has a molecular weight of 352.08 g/mol, XLogP of 3.72, 3 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-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 103311309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).