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

C6H7F2N3 — CID 171097232

IUPAC3-(difluoromethyl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1cnnc1C(F)F
InChIInChI=1S/C6H7F2N3/c1-2-3-11-4-9-10-6(11)5(7)8/h2,4-5H,1,3H2
InChIKeyPPRYZLBVMIZFTC-UHFFFAOYSA-N
MW159.14 g/mol
LogP1.40
Rot. Bonds3

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

3-(difluoromethyl)-4-prop-2-enyl-1,2,4-triazole (PubChem CID 171097232) has the molecular formula C6H7F2N3 and a molecular weight of 159.14 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(difluoromethyl)-4-prop-2-enyl-1,2,4-triazole
PubChem CID171097232
Molecular FormulaC6H7F2N3
Molecular Weight159.14 g/mol
Exact Mass159.06
IUPAC Name3-(difluoromethyl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1cnnc1C(F)F
InChIInChI=1S/C6H7F2N3/c1-2-3-11-4-9-10-6(11)5(7)8/h2,4-5H,1,3H2
InChIKeyPPRYZLBVMIZFTC-UHFFFAOYSA-N
XLogP1.40
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 51.40
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

4-Ethyl-3-(trifluoromethyl)-1,2,4-triazole
CID 115394673
3-(Difluoromethyl)-4-ethyl-1,2,4-triazole
CID 115394784
3-(Difluoromethyl)-4-propyl-1,2,4-triazole
CID 115395069
3-Methyl-4-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,4-triazole
CID 141960733
3-Methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 153060980
5-(Difluoromethyl)-3-ethenyl-1-methyl-1,2,4-triazole
CID 169809302
5-Ethenyl-1-methyl-3-(trifluoromethyl)-1,2,4-triazole
CID 171542259
4-Prop-2-enyl-3,5-bis(trifluoromethyl)-1,2,4-triazole
CID 21811636
1-Prop-2-enyl-3,5-bis(trifluoromethyl)-1,2,4-triazole
CID 101918498
3-(Difluoromethyl)-1-(2-methylprop-2-enyl)-1,2,4-triazole
CID 131131699
1-(2-Fluoroprop-2-enyl)-5-methyl-1,2,4-triazole
CID 144028656
4-(Difluoromethyl)-3-prop-1-en-2-yl-1,2,4-triazole
CID 162572947

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-(difluoromethyl)-4-prop-2-enyl-1,2,4-triazole (CID 171097232) is 3-(difluoromethyl)-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-(difluoromethyl)-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-(difluoromethyl)-4-prop-2-enyl-1,2,4-triazole is C=CCn1cnnc1C(F)F.
What is the InChIKey of 3-(difluoromethyl)-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is PPRYZLBVMIZFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F2N3/c1-2-3-11-4-9-10-6(11)5(7)8/h2,4-5H,1,3H2.
What are the key properties of 3-(difluoromethyl)-4-prop-2-enyl-1,2,4-triazole?
3-(difluoromethyl)-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 159.14 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 171097232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).