3-(difluoromethyl)-1-(2-methylprop-2-enyl)-1,2,4-triazole

C7H9F2N3 — CID 131131699

IUPAC3-(difluoromethyl)-1-(2-methylprop-2-enyl)-1,2,4-triazole
SMILESC=C(C)Cn1cnc(C(F)F)n1
InChIInChI=1S/C7H9F2N3/c1-5(2)3-12-4-10-7(11-12)6(8)9/h4,6H,1,3H2,2H3
InChIKeyQHCQWFDJBHLVIX-UHFFFAOYSA-N
MW173.17 g/mol
LogP1.79
Rot. Bonds3

About 3-(difluoromethyl)-1-(2-methylprop-2-enyl)-1,2,4-triazole

3-(difluoromethyl)-1-(2-methylprop-2-enyl)-1,2,4-triazole (PubChem CID 131131699) has the molecular formula C7H9F2N3 and a molecular weight of 173.17 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-(2-methylprop-2-enyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(difluoromethyl)-1-(2-methylprop-2-enyl)-1,2,4-triazole
PubChem CID131131699
Molecular FormulaC7H9F2N3
Molecular Weight173.17 g/mol
Exact Mass173.08
IUPAC Name3-(difluoromethyl)-1-(2-methylprop-2-enyl)-1,2,4-triazole
SMILESC=C(C)Cn1cnc(C(F)F)n1
InChIInChI=1S/C7H9F2N3/c1-5(2)3-12-4-10-7(11-12)6(8)9/h4,6H,1,3H2,2H3
InChIKeyQHCQWFDJBHLVIX-UHFFFAOYSA-N
XLogP1.79
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Tert-butyl-1-(difluoromethyl)-1,2,4-triazole
CID 58049405
5-Propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 58203888
3-(Difluoromethyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395635
1-Butyl-3-(trifluoromethyl)-1,2,4-triazole
CID 117913838
1-(2-Fluoroethyl)-3-propan-2-yl-1,2,4-triazole
CID 118462858
1-(2,2-Difluoroethyl)-3-propan-2-yl-1,2,4-triazole
CID 118462860
1-(2,2-Difluoroethyl)-3-methyl-1,2,4-triazole
CID 118466363
3-Methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 126670972
3-Propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 126670983
1-(2,2-Difluoropropyl)-5-propan-2-yl-1,2,4-triazole
CID 126709480
1-(2,2-Difluoropropyl)-5-methyl-1,2,4-triazole
CID 126712832
3-(Difluoromethyl)-1-ethyl-1,2,4-triazole
CID 130629733

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-(2-methylprop-2-enyl)-1,2,4-triazole?
The IUPAC name of 3-(difluoromethyl)-1-(2-methylprop-2-enyl)-1,2,4-triazole (CID 131131699) is 3-(difluoromethyl)-1-(2-methylprop-2-enyl)-1,2,4-triazole.
What is the SMILES notation for 3-(difluoromethyl)-1-(2-methylprop-2-enyl)-1,2,4-triazole?
The canonical SMILES for 3-(difluoromethyl)-1-(2-methylprop-2-enyl)-1,2,4-triazole is C=C(C)Cn1cnc(C(F)F)n1.
What is the InChIKey of 3-(difluoromethyl)-1-(2-methylprop-2-enyl)-1,2,4-triazole?
The InChIKey is QHCQWFDJBHLVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2N3/c1-5(2)3-12-4-10-7(11-12)6(8)9/h4,6H,1,3H2,2H3.
What are the key properties of 3-(difluoromethyl)-1-(2-methylprop-2-enyl)-1,2,4-triazole?
3-(difluoromethyl)-1-(2-methylprop-2-enyl)-1,2,4-triazole has a molecular weight of 173.17 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-(2-methylprop-2-enyl)-1,2,4-triazole is sourced from PubChem (CID 131131699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).