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

C68H84F6N12O6 — CID 160688873

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

tert-butyl N-[(1R)-1-[1-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamate;tert-butyl N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-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 160688873) has the molecular formula C68H84F6N12O6 and a molecular weight of 1279.49 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[1-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamate;tert-butyl N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-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.

Molecular Properties

• Compound Name: tert-butyl N-[(1R)-1-[1-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamate;tert-butyl N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-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: 160688873
• Molecular Formula: C68H84F6N12O6
• Molecular Weight: 1279.49 g/mol
• Exact Mass: 1278.65
• IUPAC Name: tert-butyl N-[(1R)-1-[1-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamate;tert-butyl N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-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
• SMILES: CC(C)(C)OC(=O)N[C@@H](c1nc(-c2cc(F)ccc2F)n(Cc2ccccc2)n1)C(C)(C)C.CC(C)(C)OC(=O)N[C@@H](c1nc(-c2cc(F)ccc2F)n[nH]1)C(C)(C)C.CC(C)(C)OC(=O)N[C@@H](c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/2C25H30F2N4O2.C18H24F2N4O2/c1-24(2,3)20(28-23(32)33-25(4,5)6)21-29-22(18-14-17(26)12-13-19(18)27)31(30-21)15-16-10-8-7-9-11-16;1-24(2,3)20(28-23(32)33-25(4,5)6)22-29-21(18-14-17(26)12-13-19(18)27)30-31(22)15-16-10-8-7-9-11-16;1-17(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/h2*7-14,20H,15H2,1-6H3,(H,28,32);7-9,13H,1-6H3,(H,21,25)(H,22,23,24)/t2*20-;13-/m000/s1
• InChIKey: RPDMVUVANXKSIV-KDWSPFQNSA-N
• XLogP: 16.13
• TPSA: 217.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1279.49
LogP ≤ 5	16.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[1-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamate;tert-butyl N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-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?

The IUPAC name of tert-butyl N-[(1R)-1-[1-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamate;tert-butyl N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-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 (CID 160688873) is tert-butyl N-[(1R)-1-[1-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamate;tert-butyl N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-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.

What is the SMILES notation for tert-butyl N-[(1R)-1-[1-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamate;tert-butyl N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-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?

The canonical SMILES for tert-butyl N-[(1R)-1-[1-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamate;tert-butyl N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-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 is CC(C)(C)OC(=O)N[C@@H](c1nc(-c2cc(F)ccc2F)n(Cc2ccccc2)n1)C(C)(C)C.CC(C)(C)OC(=O)N[C@@H](c1nc(-c2cc(F)ccc2F)n[nH]1)C(C)(C)C.CC(C)(C)OC(=O)N[C@@H](c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)C(C)(C)C.

What is the InChIKey of tert-butyl N-[(1R)-1-[1-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamate;tert-butyl N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-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?

The InChIKey is RPDMVUVANXKSIV-KDWSPFQNSA-N. The full InChI is InChI=1S/2C25H30F2N4O2.C18H24F2N4O2/c1-24(2,3)20(28-23(32)33-25(4,5)6)21-29-22(18-14-17(26)12-13-19(18)27)31(30-21)15-16-10-8-7-9-11-16;1-24(2,3)20(28-23(32)33-25(4,5)6)22-29-21(18-14-17(26)12-13-19(18)27)30-31(22)15-16-10-8-7-9-11-16;1-17(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/h2*7-14,20H,15H2,1-6H3,(H,28,32);7-9,13H,1-6H3,(H,21,25)(H,22,23,24)/t2*20-;13-/m000/s1.

What are the key properties of tert-butyl N-[(1R)-1-[1-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamate;tert-butyl N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-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?

tert-butyl N-[(1R)-1-[1-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamate;tert-butyl N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-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 1279.49 g/mol, XLogP of 16.13, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R)-1-[1-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamate;tert-butyl N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-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 is sourced from PubChem (CID 160688873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).