tert-butyl N-[(1R)-1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]carbamate

C18H24F2N4O2 — CID 59781125

IUPACtert-butyl N-[(1R)-1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1nc(-c2cc(F)ccc2F)n[nH]1)C(C)(C)C
InChIInChI=1S/C18H24F2N4O2/c1-17(2,3)13(21-16(25)26-18(4,5)6)15-22-14(23-24-15)11-9-10(19)7-8-12(11)20/h7-9,13H,1-6H3,(H,21,25)(H,22,23,24)/t13-/m0/s1
InChIKeyZTABQPYONDTPHD-ZDUSSCGKSA-N
MW366.41 g/mol
LogP4.36
Rot. Bonds3

About tert-butyl N-[(1R)-1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]carbamate

tert-butyl N-[(1R)-1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]carbamate (PubChem CID 59781125) has the molecular formula C18H24F2N4O2 and a molecular weight of 366.41 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]carbamate
PubChem CID59781125
Molecular FormulaC18H24F2N4O2
Molecular Weight366.41 g/mol
Exact Mass366.19
IUPAC Nametert-butyl N-[(1R)-1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1nc(-c2cc(F)ccc2F)n[nH]1)C(C)(C)C
InChIInChI=1S/C18H24F2N4O2/c1-17(2,3)13(21-16(25)26-18(4,5)6)15-22-14(23-24-15)11-9-10(19)7-8-12(11)20/h7-9,13H,1-6H3,(H,21,25)(H,22,23,24)/t13-/m0/s1
InChIKeyZTABQPYONDTPHD-ZDUSSCGKSA-N
XLogP4.36
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]carbamate (CID 59781125) is tert-butyl N-[(1R)-1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]carbamate is CC(C)(C)OC(=O)N[C@@H](c1nc(-c2cc(F)ccc2F)n[nH]1)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R)-1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]carbamate?
The InChIKey is ZTABQPYONDTPHD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24F2N4O2/c1-17(2,3)13(21-16(25)26-18(4,5)6)15-22-14(23-24-15)11-9-10(19)7-8-12(11)20/h7-9,13H,1-6H3,(H,21,25)(H,22,23,24)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(1R)-1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]carbamate?
tert-butyl N-[(1R)-1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]carbamate has a molecular weight of 366.41 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]carbamate is sourced from PubChem (CID 59781125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).