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

C13H18F2N6O2 — CID 118614075

IUPACtert-butyl 2-[1-(difluoromethyl)-2H-triazet-4-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCn1c(-c2n[nH]n2C(F)F)nc2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H18F2N6O2/c1-13(2,3)23-12(22)20-5-7-8(6-20)19(4)9(16-7)10-17-18-21(10)11(14)15/h11,18H,5-6H2,1-4H3
InChIKeyOBHXVZBNCPETRS-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.26
Rot. Bonds2

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

tert-butyl 2-[1-(difluoromethyl)-2H-triazet-4-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate (PubChem CID 118614075) has the molecular formula C13H18F2N6O2 and a molecular weight of 328.32 g/mol. Its IUPAC name is tert-butyl 2-[1-(difluoromethyl)-2H-triazet-4-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[1-(difluoromethyl)-2H-triazet-4-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
PubChem CID118614075
Molecular FormulaC13H18F2N6O2
Molecular Weight328.32 g/mol
Exact Mass328.15
IUPAC Nametert-butyl 2-[1-(difluoromethyl)-2H-triazet-4-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCn1c(-c2n[nH]n2C(F)F)nc2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H18F2N6O2/c1-13(2,3)23-12(22)20-5-7-8(6-20)19(4)9(16-7)10-17-18-21(10)11(14)15/h11,18H,5-6H2,1-4H3
InChIKeyOBHXVZBNCPETRS-UHFFFAOYSA-N
XLogP2.26
TPSA80.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Tert-butyl 2-[2-(difluoromethyl)tetrazol-5-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 118607912
2-[1-(difluoromethyl)-2H-triazet-4-yl]-5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118614245
3-(difluoromethyl)-5-hydroxy-2-(1-methyl-2H-triazet-4-yl)-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118614270
2-[1-(difluoromethyl)-2H-triazet-4-yl]-3-ethyl-5-hydroxy-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118614281
Tert-butyl 2-[2-(difluoromethyl)-5-methyl-1,2,4-triazol-3-yl]-3-ethyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 118614359
tert-butyl 3-(difluoromethyl)-2-(1-methyl-2H-triazet-4-yl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 118614442
Tert-butyl 3-(difluoromethyl)-2-(1,2-dihydrotriazet-4-yl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 118614446
Tert-butyl 2-cyano-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 118614450
Tert-butyl 2-methyl-3-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 118614474
Tert-butyl 2-carbamoyl-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 118614502
Tert-butyl 3-(difluoromethyl)-2-(2-methyltetrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 118614647
tert-butyl 1-(2H-tetrazol-5-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 141322294

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(difluoromethyl)-2H-triazet-4-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The IUPAC name of tert-butyl 2-[1-(difluoromethyl)-2H-triazet-4-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate (CID 118614075) is tert-butyl 2-[1-(difluoromethyl)-2H-triazet-4-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[1-(difluoromethyl)-2H-triazet-4-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-[1-(difluoromethyl)-2H-triazet-4-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate is Cn1c(-c2n[nH]n2C(F)F)nc2c1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-[1-(difluoromethyl)-2H-triazet-4-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The InChIKey is OBHXVZBNCPETRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N6O2/c1-13(2,3)23-12(22)20-5-7-8(6-20)19(4)9(16-7)10-17-18-21(10)11(14)15/h11,18H,5-6H2,1-4H3.
What are the key properties of tert-butyl 2-[1-(difluoromethyl)-2H-triazet-4-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
tert-butyl 2-[1-(difluoromethyl)-2H-triazet-4-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate has a molecular weight of 328.32 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(difluoromethyl)-2H-triazet-4-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate is sourced from PubChem (CID 118614075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).