4-tert-butyl-N-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-1,2,4-triazol-3-amine

C11H16F2N6 — CID 166003674

IUPAC4-tert-butyl-N-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-1,2,4-triazol-3-amine
SMILESCn1nc(C(F)F)cc1Nc1nncn1C(C)(C)C
InChIInChI=1S/C11H16F2N6/c1-11(2,3)19-6-14-16-10(19)15-8-5-7(9(12)13)17-18(8)4/h5-6,9H,1-4H3,(H,15,16)
InChIKeyAZHILOWWKPHVMC-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.45
Rot. Bonds3

About 4-tert-butyl-N-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-1,2,4-triazol-3-amine

4-tert-butyl-N-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-1,2,4-triazol-3-amine (PubChem CID 166003674) has the molecular formula C11H16F2N6 and a molecular weight of 270.29 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name4-tert-butyl-N-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-1,2,4-triazol-3-amine
PubChem CID166003674
Molecular FormulaC11H16F2N6
Molecular Weight270.29 g/mol
Exact Mass270.14
IUPAC Name4-tert-butyl-N-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-1,2,4-triazol-3-amine
SMILESCn1nc(C(F)F)cc1Nc1nncn1C(C)(C)C
InChIInChI=1S/C11H16F2N6/c1-11(2,3)19-6-14-16-10(19)15-8-5-7(9(12)13)17-18(8)4/h5-6,9H,1-4H3,(H,15,16)
InChIKeyAZHILOWWKPHVMC-UHFFFAOYSA-N
XLogP2.45
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N'-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N-propylpropane-1,3-diamine
CID 139482718
4-methyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-amine
CID 166003699
4-tert-butyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-amine
CID 166003708
N-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-4-methyl-1,2,4-triazol-3-amine
CID 166003739
3-[5-(Difluoromethyl)pyrazol-1-yl]-4,5-dimethyl-1,2,4-triazole
CID 173589713
3-[5-(Difluoromethyl)pyrazol-1-yl]-4-propan-2-yl-1,2,4-triazole
CID 173589715
3-[5-(Difluoromethyl)pyrazol-1-yl]-4-methyl-1,2,4-triazole
CID 173589721
3-[5-(Difluoromethyl)pyrazol-1-yl]-4-ethyl-1,2,4-triazole
CID 173589728
3-[5-(Difluoromethyl)pyrazol-1-yl]-4-methyl-5-propan-2-yl-1,2,4-triazole
CID 173589739
N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-1,2,4-triazol-5-amine
CID 173838847
N-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-1H-1,2,4-triazol-5-amine
CID 173838870
N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-propan-2-yl-1,2,4-triazol-3-amine
CID 174343324

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-1,2,4-triazol-3-amine?
The IUPAC name of 4-tert-butyl-N-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-1,2,4-triazol-3-amine (CID 166003674) is 4-tert-butyl-N-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 4-tert-butyl-N-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-1,2,4-triazol-3-amine?
The canonical SMILES for 4-tert-butyl-N-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-1,2,4-triazol-3-amine is Cn1nc(C(F)F)cc1Nc1nncn1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-N-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-1,2,4-triazol-3-amine?
The InChIKey is AZHILOWWKPHVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N6/c1-11(2,3)19-6-14-16-10(19)15-8-5-7(9(12)13)17-18(8)4/h5-6,9H,1-4H3,(H,15,16).
What are the key properties of 4-tert-butyl-N-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-1,2,4-triazol-3-amine?
4-tert-butyl-N-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-1,2,4-triazol-3-amine has a molecular weight of 270.29 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-(difluoromethyl)-1-methylpyrazol-5-yl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 166003674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).