tert-butyl 3-(difluoromethyl)-2-(1,2-dihydrotriazet-4-yl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate

C12H16F2N6O2 — CID 118614446

IUPACtert-butyl 3-(difluoromethyl)-2-(1,2-dihydrotriazet-4-yl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(-c3n[nH][nH]3)n(C(F)F)c2C1
InChIInChI=1S/C12H16F2N6O2/c1-12(2,3)22-11(21)19-4-6-7(5-19)20(10(13)14)9(15-6)8-16-18-17-8/h10,18H,4-5H2,1-3H3,(H,16,17)
InChIKeyZFWZEUUBYUOFOL-UHFFFAOYSA-N
MW314.30 g/mol
LogP2.25
Rot. Bonds2

About tert-butyl 3-(difluoromethyl)-2-(1,2-dihydrotriazet-4-yl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate

tert-butyl 3-(difluoromethyl)-2-(1,2-dihydrotriazet-4-yl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate (PubChem CID 118614446) has the molecular formula C12H16F2N6O2 and a molecular weight of 314.30 g/mol. Its IUPAC name is tert-butyl 3-(difluoromethyl)-2-(1,2-dihydrotriazet-4-yl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(difluoromethyl)-2-(1,2-dihydrotriazet-4-yl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
PubChem CID118614446
Molecular FormulaC12H16F2N6O2
Molecular Weight314.30 g/mol
Exact Mass314.13
IUPAC Nametert-butyl 3-(difluoromethyl)-2-(1,2-dihydrotriazet-4-yl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(-c3n[nH][nH]3)n(C(F)F)c2C1
InChIInChI=1S/C12H16F2N6O2/c1-12(2,3)22-11(21)19-4-6-7(5-19)20(10(13)14)9(15-6)8-16-18-17-8/h10,18H,4-5H2,1-3H3,(H,16,17)
InChIKeyZFWZEUUBYUOFOL-UHFFFAOYSA-N
XLogP2.25
TPSA91.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(difluoromethyl)-2-(1,2-dihydrotriazet-4-yl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The IUPAC name of tert-butyl 3-(difluoromethyl)-2-(1,2-dihydrotriazet-4-yl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate (CID 118614446) is tert-butyl 3-(difluoromethyl)-2-(1,2-dihydrotriazet-4-yl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(difluoromethyl)-2-(1,2-dihydrotriazet-4-yl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The canonical SMILES for tert-butyl 3-(difluoromethyl)-2-(1,2-dihydrotriazet-4-yl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate is CC(C)(C)OC(=O)N1Cc2nc(-c3n[nH][nH]3)n(C(F)F)c2C1.
What is the InChIKey of tert-butyl 3-(difluoromethyl)-2-(1,2-dihydrotriazet-4-yl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The InChIKey is ZFWZEUUBYUOFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N6O2/c1-12(2,3)22-11(21)19-4-6-7(5-19)20(10(13)14)9(15-6)8-16-18-17-8/h10,18H,4-5H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl 3-(difluoromethyl)-2-(1,2-dihydrotriazet-4-yl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
tert-butyl 3-(difluoromethyl)-2-(1,2-dihydrotriazet-4-yl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate has a molecular weight of 314.30 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(difluoromethyl)-2-(1,2-dihydrotriazet-4-yl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate is sourced from PubChem (CID 118614446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).