3-(1,1-difluoroethyl)-4-(2-methylpropyl)-1,2,4-triazole

C8H13F2N3 — CID 130702263

IUPAC3-(1,1-difluoroethyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1cnnc1C(C)(F)F
InChIInChI=1S/C8H13F2N3/c1-6(2)4-13-5-11-12-7(13)8(3,9)10/h5-6H,4H2,1-3H3
InChIKeyIQQGFVIGCJJRBY-UHFFFAOYSA-N
MW189.21 g/mol
LogP2.05
Rot. Bonds3

About 3-(1,1-difluoroethyl)-4-(2-methylpropyl)-1,2,4-triazole

3-(1,1-difluoroethyl)-4-(2-methylpropyl)-1,2,4-triazole (PubChem CID 130702263) has the molecular formula C8H13F2N3 and a molecular weight of 189.21 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-4-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-4-(2-methylpropyl)-1,2,4-triazole
PubChem CID130702263
Molecular FormulaC8H13F2N3
Molecular Weight189.21 g/mol
Exact Mass189.11
IUPAC Name3-(1,1-difluoroethyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1cnnc1C(C)(F)F
InChIInChI=1S/C8H13F2N3/c1-6(2)4-13-5-11-12-7(13)8(3,9)10/h5-6H,4H2,1-3H3
InChIKeyIQQGFVIGCJJRBY-UHFFFAOYSA-N
XLogP2.05
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-ethyl-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoate
CID 79471717
2-methyl-4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-amine
CID 62709369
3-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 22938731
3-cyclobutyl-4-(2-methylpropyl)-1,2,4-triazole
CID 115395675
3-(2-fluoropropan-2-yl)-4-propyl-1,2,4-triazole
CID 130561805
2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine
CID 114909548
4-(2-methylpropyl)-3-(1-methylpyrazol-3-yl)-1,2,4-triazole
CID 103123745
3-cyclohexyl-4-(2-methylpropyl)-1,2,4-triazole
CID 115395572
3-[4-bromo-3-(trifluoromethyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 115395749
3-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]piperidine
CID 62710906
4-propyl-3-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole
CID 115394961
3-(2-methylcyclopropyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395495

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-4-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-(1,1-difluoroethyl)-4-(2-methylpropyl)-1,2,4-triazole (CID 130702263) is 3-(1,1-difluoroethyl)-4-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(1,1-difluoroethyl)-4-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-(1,1-difluoroethyl)-4-(2-methylpropyl)-1,2,4-triazole is CC(C)Cn1cnnc1C(C)(F)F.
What is the InChIKey of 3-(1,1-difluoroethyl)-4-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is IQQGFVIGCJJRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2N3/c1-6(2)4-13-5-11-12-7(13)8(3,9)10/h5-6H,4H2,1-3H3.
What are the key properties of 3-(1,1-difluoroethyl)-4-(2-methylpropyl)-1,2,4-triazole?
3-(1,1-difluoroethyl)-4-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 189.21 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-4-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 130702263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).