3-tert-butyl-1-(difluoromethyl)-1,2,4-triazole

C7H11F2N3 — CID 58049405

IUPAC3-tert-butyl-1-(difluoromethyl)-1,2,4-triazole
SMILESCC(C)(C)c1ncn(C(F)F)n1
InChIInChI=1S/C7H11F2N3/c1-7(2,3)5-10-4-12(11-5)6(8)9/h4,6H,1-3H3
InChIKeyVWFAIZAQUAZGKI-UHFFFAOYSA-N
MW175.18 g/mol
LogP1.97
Rot. Bonds1

About 3-tert-butyl-1-(difluoromethyl)-1,2,4-triazole

3-tert-butyl-1-(difluoromethyl)-1,2,4-triazole (PubChem CID 58049405) has the molecular formula C7H11F2N3 and a molecular weight of 175.18 g/mol. Its IUPAC name is 3-tert-butyl-1-(difluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-1-(difluoromethyl)-1,2,4-triazole
PubChem CID58049405
Molecular FormulaC7H11F2N3
Molecular Weight175.18 g/mol
Exact Mass175.09
IUPAC Name3-tert-butyl-1-(difluoromethyl)-1,2,4-triazole
SMILESCC(C)(C)c1ncn(C(F)F)n1
InChIInChI=1S/C7H11F2N3/c1-7(2,3)5-10-4-12(11-5)6(8)9/h4,6H,1-3H3
InChIKeyVWFAIZAQUAZGKI-UHFFFAOYSA-N
XLogP1.97
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Methyl-3-(1-methylethyl)-4H-1,2,4-triazole
CID 18338545
3-ethyl-4-methyl-4H-1,2,4-triazole
CID 18726713
1-(Difluoromethyl)-3-methyl-1h-1,2,4-triazole
CID 89925217
1-(Difluoromethyl)-5-methyl-1h-1,2,4-triazole
CID 138392529
5-isopropyl-1-methyl-1H-1,2,4-triazole
CID 15496056
5-Cyclopropyl-1-methyl-1,2,4-triazole
CID 15496057
1-(3-Fluoropropyl)-5-methyl-3-(trifluoromethyl)-1,2,4-triazole
CID 85946582
5-Methyl-1-(trifluoromethyl)-1,2,4-triazole
CID 150163375
1-Methyl-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 17770305
3-Butyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazole
CID 21869094
3-Butyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 21869109
1-(chloromethyl)-3-(pentafluoroethyl)-1H-1,2,4-triazole
CID 23149134

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(difluoromethyl)-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-1-(difluoromethyl)-1,2,4-triazole (CID 58049405) is 3-tert-butyl-1-(difluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-1-(difluoromethyl)-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-1-(difluoromethyl)-1,2,4-triazole is CC(C)(C)c1ncn(C(F)F)n1.
What is the InChIKey of 3-tert-butyl-1-(difluoromethyl)-1,2,4-triazole?
The InChIKey is VWFAIZAQUAZGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2N3/c1-7(2,3)5-10-4-12(11-5)6(8)9/h4,6H,1-3H3.
What are the key properties of 3-tert-butyl-1-(difluoromethyl)-1,2,4-triazole?
3-tert-butyl-1-(difluoromethyl)-1,2,4-triazole has a molecular weight of 175.18 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(difluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 58049405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).