tert-butyl N-[[3-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate

C14H16BrFN4O2 — CID 141402233

IUPACtert-butyl N-[[3-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nc(-c2ccc(Br)cc2F)n[nH]1
InChIInChI=1S/C14H16BrFN4O2/c1-14(2,3)22-13(21)17-7-11-18-12(20-19-11)9-5-4-8(15)6-10(9)16/h4-6H,7H2,1-3H3,(H,17,21)(H,18,19,20)
InChIKeyFTKHXAMDIUMASY-UHFFFAOYSA-N
MW371.21 g/mol
LogP3.40
Rot. Bonds3

About tert-butyl N-[[3-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate

tert-butyl N-[[3-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate (PubChem CID 141402233) has the molecular formula C14H16BrFN4O2 and a molecular weight of 371.21 g/mol. Its IUPAC name is tert-butyl N-[[3-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate
PubChem CID141402233
Molecular FormulaC14H16BrFN4O2
Molecular Weight371.21 g/mol
Exact Mass370.04
IUPAC Nametert-butyl N-[[3-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nc(-c2ccc(Br)cc2F)n[nH]1
InChIInChI=1S/C14H16BrFN4O2/c1-14(2,3)22-13(21)17-7-11-18-12(20-19-11)9-5-4-8(15)6-10(9)16/h4-6H,7H2,1-3H3,(H,17,21)(H,18,19,20)
InChIKeyFTKHXAMDIUMASY-UHFFFAOYSA-N
XLogP3.40
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.21
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5-(4-Bromophenyl)-4H-1,2,4-triazol-3-YL)methanamine
CID 47003290
tert-butyl N-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]amino]-2-oxoethyl]carbamate
CID 56785801
tert-Butyl 4-(3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
CID 54773248
tert-Butyl 4-(3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
CID 54773256
tert-butyl N-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]carbamate
CID 57598169
tert-butyl N-[(1S)-1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methoxy-2-methylpropyl]carbamate
CID 58473065
tert-butyl N-[(1R)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]carbamate
CID 59553940
(R)-tert-butyl 1-(3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl)-2,2-dimethylpropylcarbamate
CID 59781125
tert-butyl N-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]carbamate
CID 67236069
tert-butyl N-[1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]carbamate
CID 67442863
tert-butyl 4-[3-(2-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate
CID 68025564
3-(5-bromo-2-fluorophenyl)-N-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazole-5-carboxamide
CID 69003055

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate (CID 141402233) is tert-butyl N-[[3-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1nc(-c2ccc(Br)cc2F)n[nH]1.
What is the InChIKey of tert-butyl N-[[3-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate?
The InChIKey is FTKHXAMDIUMASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN4O2/c1-14(2,3)22-13(21)17-7-11-18-12(20-19-11)9-5-4-8(15)6-10(9)16/h4-6H,7H2,1-3H3,(H,17,21)(H,18,19,20).
What are the key properties of tert-butyl N-[[3-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate?
tert-butyl N-[[3-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate has a molecular weight of 371.21 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate is sourced from PubChem (CID 141402233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).