tert-butyl N-[(1S)-1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methoxy-2-methylpropyl]carbamate

C18H24F2N4O3 — CID 58473065

IUPACtert-butyl N-[(1S)-1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methoxy-2-methylpropyl]carbamate
SMILESCOC(C)(C)[C@@H](NC(=O)OC(C)(C)C)c1nc(-c2cc(F)ccc2F)n[nH]1
InChIInChI=1S/C18H24F2N4O3/c1-17(2,3)27-16(25)21-13(18(4,5)26-6)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
InChIKeyPUNGYGANSKWYMG-ZDUSSCGKSA-N
MW382.41 g/mol
LogP3.74
Rot. Bonds5

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

tert-butyl N-[(1S)-1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methoxy-2-methylpropyl]carbamate (PubChem CID 58473065) has the molecular formula C18H24F2N4O3 and a molecular weight of 382.41 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methoxy-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methoxy-2-methylpropyl]carbamate
PubChem CID58473065
Molecular FormulaC18H24F2N4O3
Molecular Weight382.41 g/mol
Exact Mass382.18
IUPAC Nametert-butyl N-[(1S)-1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methoxy-2-methylpropyl]carbamate
SMILESCOC(C)(C)[C@@H](NC(=O)OC(C)(C)C)c1nc(-c2cc(F)ccc2F)n[nH]1
InChIInChI=1S/C18H24F2N4O3/c1-17(2,3)27-16(25)21-13(18(4,5)26-6)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
InChIKeyPUNGYGANSKWYMG-ZDUSSCGKSA-N
XLogP3.74
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(1S)-1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methoxy-2-methylpropyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methoxy-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methoxy-2-methylpropyl]carbamate (CID 58473065) is tert-butyl N-[(1S)-1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methoxy-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methoxy-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methoxy-2-methylpropyl]carbamate is COC(C)(C)[C@@H](NC(=O)OC(C)(C)C)c1nc(-c2cc(F)ccc2F)n[nH]1.
What is the InChIKey of tert-butyl N-[(1S)-1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methoxy-2-methylpropyl]carbamate?
The InChIKey is PUNGYGANSKWYMG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24F2N4O3/c1-17(2,3)27-16(25)21-13(18(4,5)26-6)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-[(1S)-1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methoxy-2-methylpropyl]carbamate?
tert-butyl N-[(1S)-1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methoxy-2-methylpropyl]carbamate has a molecular weight of 382.41 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methoxy-2-methylpropyl]carbamate is sourced from PubChem (CID 58473065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).