3-tert-butyl-7-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

C14H21F2N7 — CID 138033006

IUPAC3-tert-butyl-7-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC(C)(C)c1nnc2n1CCN(Cc1ncnn1CC(F)F)C2
InChIInChI=1S/C14H21F2N7/c1-14(2,3)13-20-19-12-8-21(4-5-22(12)13)7-11-17-9-18-23(11)6-10(15)16/h9-10H,4-8H2,1-3H3
InChIKeyPYWGZFPIRMMKLF-UHFFFAOYSA-N
MW325.37 g/mol
LogP1.45
Rot. Bonds4

About 3-tert-butyl-7-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

3-tert-butyl-7-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 138033006) has the molecular formula C14H21F2N7 and a molecular weight of 325.37 g/mol. Its IUPAC name is 3-tert-butyl-7-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name3-tert-butyl-7-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID138033006
Molecular FormulaC14H21F2N7
Molecular Weight325.37 g/mol
Exact Mass325.18
IUPAC Name3-tert-butyl-7-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC(C)(C)c1nnc2n1CCN(Cc1ncnn1CC(F)F)C2
InChIInChI=1S/C14H21F2N7/c1-14(2,3)13-20-19-12-8-21(4-5-22(12)13)7-11-17-9-18-23(11)6-10(15)16/h9-10H,4-8H2,1-3H3
InChIKeyPYWGZFPIRMMKLF-UHFFFAOYSA-N
XLogP1.45
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-tert-butyl-7-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine with MolForge

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Related Compounds

3-tert-butyl-7-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 138033007
7-tert-butyl-3-(1,1-difluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 58315203
7-(3,3-dimethylbutyl)-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine
CID 67977973
7-(2,2-dimethylpropyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 90140992
7-tert-butyl-2-(1,1-difluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine
CID 118031342
7-(2,2-dimethylpropyl)-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine
CID 155236095
3-Tert-butyl-4-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)propyl]-5-(trifluoromethyl)-1,2,4-triazol-4-ium
CID 170407907
2,2-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-imine
CID 64577403
7-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 132383233
3-tert-butyl-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,2,4-thiadiazole
CID 133507908
6-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-5,6,7,8-tetrahydro[1,2,4]triazolo[1,5-a]pyridine
CID 146039306
7-(2,2-dimethylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 90142577

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 3-tert-butyl-7-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (CID 138033006) is 3-tert-butyl-7-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 3-tert-butyl-7-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 3-tert-butyl-7-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is CC(C)(C)c1nnc2n1CCN(Cc1ncnn1CC(F)F)C2.
What is the InChIKey of 3-tert-butyl-7-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is PYWGZFPIRMMKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N7/c1-14(2,3)13-20-19-12-8-21(4-5-22(12)13)7-11-17-9-18-23(11)6-10(15)16/h9-10H,4-8H2,1-3H3.
What are the key properties of 3-tert-butyl-7-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
3-tert-butyl-7-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 325.37 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 138033006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).