tert-butyl-[1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methoxy-2-methylpropyl]carbamic acid

C18H24F2N4O3 — CID 67441321

IUPACtert-butyl-[1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methoxy-2-methylpropyl]carbamic acid
SMILESCOC(C)(C)C(c1nc(-c2cc(F)ccc2F)n[nH]1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C18H24F2N4O3/c1-17(2,3)24(16(25)26)13(18(4,5)27-6)15-21-14(22-23-15)11-9-10(19)7-8-12(11)20/h7-9,13H,1-6H3,(H,25,26)(H,21,22,23)
InChIKeyMJCFHZXYSYAUDZ-UHFFFAOYSA-N
MW382.41 g/mol
LogP3.99
Rot. Bonds5

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

tert-butyl-[1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methoxy-2-methylpropyl]carbamic acid (PubChem CID 67441321) has the molecular formula C18H24F2N4O3 and a molecular weight of 382.41 g/mol. Its IUPAC name is tert-butyl-[1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methoxy-2-methylpropyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methoxy-2-methylpropyl]carbamic acid
PubChem CID67441321
Molecular FormulaC18H24F2N4O3
Molecular Weight382.41 g/mol
Exact Mass382.18
IUPAC Nametert-butyl-[1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methoxy-2-methylpropyl]carbamic acid
SMILESCOC(C)(C)C(c1nc(-c2cc(F)ccc2F)n[nH]1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C18H24F2N4O3/c1-17(2,3)24(16(25)26)13(18(4,5)27-6)15-21-14(22-23-15)11-9-10(19)7-8-12(11)20/h7-9,13H,1-6H3,(H,25,26)(H,21,22,23)
InChIKeyMJCFHZXYSYAUDZ-UHFFFAOYSA-N
XLogP3.99
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide
CID 53482880
2-[5-(4-Fluorophenyl)-4H-1,2,4-triazol-3-YL]-N-(propan-2-YL)pyrrolidine-1-carboxamide
CID 124071915
2-Methoxy-1-[2-(5-phenyl-4H-1,2,4-triazol-3-YL)piperidin-1-YL]ethan-1-one
CID 110194776
N,N-Diethyl-2-[5-(4-fluorophenyl)-2H-1,2,4-triazol-3-YL]pyrrolidine-1-carboxamide
CID 16672206
2-[[(5-ethyl-1H-1,2,4-triazol-3-yl)methyl](4-fluorobenzyl)amino]ethanol
CID 91842755
2-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl N,N-dimethylcarbamate
CID 99711596
4-{2-[5-(4-fluorophenyl)-2H-1,2,4-triazol-3-yl]pyrrolidine-1-carbonyl}morpholine
CID 126468434
4-{3-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-1-methylpropyl}morpholine
CID 131896049
1-[5-[(1R)-1-aminoethyl]-3-(3,4-difluorophenyl)-1H-1,2,4-triazol-1-yl]-2-methyl-2-propanol hydrochloride
CID 131912797
(2S,4R)-N-butyl-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
CID 136588962
tert-butyl (2S,4R)-4-hydroxy-2-(5-phenyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate
CID 136588963
tert-Butyl 4-(3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
CID 54773248

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methoxy-2-methylpropyl]carbamic acid?
The IUPAC name of tert-butyl-[1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methoxy-2-methylpropyl]carbamic acid (CID 67441321) is tert-butyl-[1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methoxy-2-methylpropyl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methoxy-2-methylpropyl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methoxy-2-methylpropyl]carbamic acid is COC(C)(C)C(c1nc(-c2cc(F)ccc2F)n[nH]1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methoxy-2-methylpropyl]carbamic acid?
The InChIKey is MJCFHZXYSYAUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N4O3/c1-17(2,3)24(16(25)26)13(18(4,5)27-6)15-21-14(22-23-15)11-9-10(19)7-8-12(11)20/h7-9,13H,1-6H3,(H,25,26)(H,21,22,23).
What are the key properties of tert-butyl-[1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methoxy-2-methylpropyl]carbamic acid?
tert-butyl-[1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methoxy-2-methylpropyl]carbamic acid has a molecular weight of 382.41 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methoxy-2-methylpropyl]carbamic acid is sourced from PubChem (CID 67441321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).