tert-butyl N-[[3-[1-(1,1-difluoroethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate

C14H22F2N4O2 — CID 177033832

IUPACtert-butyl N-[[3-[1-(1,1-difluoroethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1nc(C2(C(C)(F)F)CC2)n[nH]1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H22F2N4O2/c1-12(2,3)22-11(21)20(5)8-9-17-10(19-18-9)14(6-7-14)13(4,15)16/h6-8H2,1-5H3,(H,17,18,19)
InChIKeyGUWNHEYKFFKODG-UHFFFAOYSA-N
MW316.35 g/mol
LogP2.86
Rot. Bonds4

About tert-butyl N-[[3-[1-(1,1-difluoroethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate

tert-butyl N-[[3-[1-(1,1-difluoroethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate (PubChem CID 177033832) has the molecular formula C14H22F2N4O2 and a molecular weight of 316.35 g/mol. Its IUPAC name is tert-butyl N-[[3-[1-(1,1-difluoroethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[1-(1,1-difluoroethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate
PubChem CID177033832
Molecular FormulaC14H22F2N4O2
Molecular Weight316.35 g/mol
Exact Mass316.17
IUPAC Nametert-butyl N-[[3-[1-(1,1-difluoroethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1nc(C2(C(C)(F)F)CC2)n[nH]1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H22F2N4O2/c1-12(2,3)22-11(21)20(5)8-9-17-10(19-18-9)14(6-7-14)13(4,15)16/h6-8H2,1-5H3,(H,17,18,19)
InChIKeyGUWNHEYKFFKODG-UHFFFAOYSA-N
XLogP2.86
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[3-[1-(1,1-difluoroethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl 4-[3-(aminomethyl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate
CID 66486780
tert-butyl N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]butyl]carbamate
CID 123532575
tert-butyl (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate
CID 135178904
tert-butyl (2S,4R)-4-fluoro-2-[3-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate
CID 140882351
tert-butyl 6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 169104233
tert-butyl 6-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 169105006
tert-butyl 6-[[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 169105324
tert-butyl 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate
CID 170565716
tert-butyl N-[[3-[1-(1,1-difluoroethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]carbamate
CID 176362241
tert-butyl N-[[3-[1-(trifluoromethyl)cyclobutyl]-1H-1,2,4-triazol-5-yl]methyl]carbamate
CID 176362410
tert-butyl N-[[3-(3,3-difluoro-2-methylbutan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]carbamate
CID 176362433
tert-butyl N-[[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]carbamate
CID 176362711

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[1-(1,1-difluoroethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[3-[1-(1,1-difluoroethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate (CID 177033832) is tert-butyl N-[[3-[1-(1,1-difluoroethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[3-[1-(1,1-difluoroethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[3-[1-(1,1-difluoroethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate is CN(Cc1nc(C2(C(C)(F)F)CC2)n[nH]1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[3-[1-(1,1-difluoroethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate?
The InChIKey is GUWNHEYKFFKODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2N4O2/c1-12(2,3)22-11(21)20(5)8-9-17-10(19-18-9)14(6-7-14)13(4,15)16/h6-8H2,1-5H3,(H,17,18,19).
What are the key properties of tert-butyl N-[[3-[1-(1,1-difluoroethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[3-[1-(1,1-difluoroethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate has a molecular weight of 316.35 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[1-(1,1-difluoroethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 177033832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).