tert-butyl N-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]carbamate;ethyl 4-(trifluoromethyl)benzenecarboximidate

C25H27F6N5O3 — CID 175943383

IUPACtert-butyl N-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]carbamate;ethyl 4-(trifluoromethyl)benzenecarboximidate
SMILESCC(C)(C)OC(=O)NCc1nc(-c2ccc(C(F)(F)F)cc2)n[nH]1.[H]/N=C(\OCC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H17F3N4O2.C10H10F3NO/c1-14(2,3)24-13(23)19-8-11-20-12(22-21-11)9-4-6-10(7-5-9)15(16,17)18;1-2-15-9(14)7-3-5-8(6-4-7)10(11,12)13/h4-7H,8H2,1-3H3,(H,19,23)(H,20,21,22);3-6,14H,2H2,1H3/b;14-9-
InChIKeyHMZPQBBRQOEUKE-FUFZTOQCSA-N
MW559.51 g/mol
LogP6.58
Rot. Bonds5

About tert-butyl N-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]carbamate;ethyl 4-(trifluoromethyl)benzenecarboximidate

tert-butyl N-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]carbamate;ethyl 4-(trifluoromethyl)benzenecarboximidate (PubChem CID 175943383) has the molecular formula C25H27F6N5O3 and a molecular weight of 559.51 g/mol. Its IUPAC name is tert-butyl N-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]carbamate;ethyl 4-(trifluoromethyl)benzenecarboximidate.

Molecular Properties

Compound Nametert-butyl N-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]carbamate;ethyl 4-(trifluoromethyl)benzenecarboximidate
PubChem CID175943383
Molecular FormulaC25H27F6N5O3
Molecular Weight559.51 g/mol
Exact Mass559.20
IUPAC Nametert-butyl N-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]carbamate;ethyl 4-(trifluoromethyl)benzenecarboximidate
SMILESCC(C)(C)OC(=O)NCc1nc(-c2ccc(C(F)(F)F)cc2)n[nH]1.[H]/N=C(\OCC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H17F3N4O2.C10H10F3NO/c1-14(2,3)24-13(23)19-8-11-20-12(22-21-11)9-4-6-10(7-5-9)15(16,17)18;1-2-15-9(14)7-3-5-8(6-4-7)10(11,12)13/h4-7H,8H2,1-3H3,(H,19,23)(H,20,21,22);3-6,14H,2H2,1H3/b;14-9-
InChIKeyHMZPQBBRQOEUKE-FUFZTOQCSA-N
XLogP6.58
TPSA112.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.51
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]carbamate;ethyl 4-(trifluoromethyl)benzenecarboximidate?
The IUPAC name of tert-butyl N-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]carbamate;ethyl 4-(trifluoromethyl)benzenecarboximidate (CID 175943383) is tert-butyl N-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]carbamate;ethyl 4-(trifluoromethyl)benzenecarboximidate.
What is the SMILES notation for tert-butyl N-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]carbamate;ethyl 4-(trifluoromethyl)benzenecarboximidate?
The canonical SMILES for tert-butyl N-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]carbamate;ethyl 4-(trifluoromethyl)benzenecarboximidate is CC(C)(C)OC(=O)NCc1nc(-c2ccc(C(F)(F)F)cc2)n[nH]1.[H]/N=C(\OCC)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]carbamate;ethyl 4-(trifluoromethyl)benzenecarboximidate?
The InChIKey is HMZPQBBRQOEUKE-FUFZTOQCSA-N. The full InChI is InChI=1S/C15H17F3N4O2.C10H10F3NO/c1-14(2,3)24-13(23)19-8-11-20-12(22-21-11)9-4-6-10(7-5-9)15(16,17)18;1-2-15-9(14)7-3-5-8(6-4-7)10(11,12)13/h4-7H,8H2,1-3H3,(H,19,23)(H,20,21,22);3-6,14H,2H2,1H3/b;14-9-.
What are the key properties of tert-butyl N-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]carbamate;ethyl 4-(trifluoromethyl)benzenecarboximidate?
tert-butyl N-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]carbamate;ethyl 4-(trifluoromethyl)benzenecarboximidate has a molecular weight of 559.51 g/mol, XLogP of 6.58, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]carbamate;ethyl 4-(trifluoromethyl)benzenecarboximidate is sourced from PubChem (CID 175943383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).