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

C7H9F2N3 — CID 178009620

IUPAC1-(difluoromethyl)-3-(2-methylprop-2-enyl)-1,2,4-triazole
SMILESC=C(C)Cc1ncn(C(F)F)n1
InChIInChI=1S/C7H9F2N3/c1-5(2)3-6-10-4-12(11-6)7(8)9/h4,7H,1,3H2,2H3
InChIKeyOLZHMNIHPCXRLW-UHFFFAOYSA-N
MW173.17 g/mol
LogP1.79
Rot. Bonds3

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

1-(difluoromethyl)-3-(2-methylprop-2-enyl)-1,2,4-triazole (PubChem CID 178009620) has the molecular formula C7H9F2N3 and a molecular weight of 173.17 g/mol. Its IUPAC name is 1-(difluoromethyl)-3-(2-methylprop-2-enyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(difluoromethyl)-3-(2-methylprop-2-enyl)-1,2,4-triazole
PubChem CID178009620
Molecular FormulaC7H9F2N3
Molecular Weight173.17 g/mol
Exact Mass173.08
IUPAC Name1-(difluoromethyl)-3-(2-methylprop-2-enyl)-1,2,4-triazole
SMILESC=C(C)Cc1ncn(C(F)F)n1
InChIInChI=1S/C7H9F2N3/c1-5(2)3-6-10-4-12(11-6)7(8)9/h4,7H,1,3H2,2H3
InChIKeyOLZHMNIHPCXRLW-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
1-(2,2-Difluoroethyl)-3-propan-2-yl-1,2,4-triazole
CID 118462860
3-Propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 126670983
1-(Difluoromethyl)-5-ethyl-1,2,4-triazole
CID 138552000
1-(Difluoromethyl)-3-propan-2-yl-1,2,4-triazole
CID 139304614
1-(Difluoromethyl)-5-propan-2-yl-1,2,4-triazole
CID 139304615
3-(1,1-Difluoro-2-methylpropyl)-1-methyl-1,2,4-triazole
CID 140943559
1-(Difluoromethyl)-3-ethyl-1,2,4-triazole
CID 147510251
1-(2,2-Difluoroethyl)-3-ethyl-1,2,4-triazole
CID 148102201
3-Propan-2-yl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 157030673
1-(2,2-Difluoroethyl)-5-propan-2-yl-1,2,4-triazole
CID 166500765

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-3-(2-methylprop-2-enyl)-1,2,4-triazole?
The IUPAC name of 1-(difluoromethyl)-3-(2-methylprop-2-enyl)-1,2,4-triazole (CID 178009620) is 1-(difluoromethyl)-3-(2-methylprop-2-enyl)-1,2,4-triazole.
What is the SMILES notation for 1-(difluoromethyl)-3-(2-methylprop-2-enyl)-1,2,4-triazole?
The canonical SMILES for 1-(difluoromethyl)-3-(2-methylprop-2-enyl)-1,2,4-triazole is C=C(C)Cc1ncn(C(F)F)n1.
What is the InChIKey of 1-(difluoromethyl)-3-(2-methylprop-2-enyl)-1,2,4-triazole?
The InChIKey is OLZHMNIHPCXRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2N3/c1-5(2)3-6-10-4-12(11-6)7(8)9/h4,7H,1,3H2,2H3.
What are the key properties of 1-(difluoromethyl)-3-(2-methylprop-2-enyl)-1,2,4-triazole?
1-(difluoromethyl)-3-(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 1-(difluoromethyl)-3-(2-methylprop-2-enyl)-1,2,4-triazole is sourced from PubChem (CID 178009620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).