tert-butyl N-[[2-(3-bromo-2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-N-methylcarbamate

C16H19BrF2N4O2 — CID 164903049

IUPACtert-butyl N-[[2-(3-bromo-2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-N-methylcarbamate
SMILESCc1nc(CN(C)C(=O)OC(C)(C)C)n(-c2ccc(F)c(Br)c2F)n1
InChIInChI=1S/C16H19BrF2N4O2/c1-9-20-12(8-22(5)15(24)25-16(2,3)4)23(21-9)11-7-6-10(18)13(17)14(11)19/h6-7H,8H2,1-5H3
InChIKeyXBSLFBZZAPJFNP-UHFFFAOYSA-N
MW417.25 g/mol
LogP3.98
Rot. Bonds3

About tert-butyl N-[[2-(3-bromo-2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[2-(3-bromo-2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-N-methylcarbamate (PubChem CID 164903049) has the molecular formula C16H19BrF2N4O2 and a molecular weight of 417.25 g/mol. Its IUPAC name is tert-butyl N-[[2-(3-bromo-2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(3-bromo-2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-N-methylcarbamate
PubChem CID164903049
Molecular FormulaC16H19BrF2N4O2
Molecular Weight417.25 g/mol
Exact Mass416.07
IUPAC Nametert-butyl N-[[2-(3-bromo-2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-N-methylcarbamate
SMILESCc1nc(CN(C)C(=O)OC(C)(C)C)n(-c2ccc(F)c(Br)c2F)n1
InChIInChI=1S/C16H19BrF2N4O2/c1-9-20-12(8-22(5)15(24)25-16(2,3)4)23(21-9)11-7-6-10(18)13(17)14(11)19/h6-7H,8H2,1-5H3
InChIKeyXBSLFBZZAPJFNP-UHFFFAOYSA-N
XLogP3.98
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.25
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(5-amino-2-bromophenyl)methyl]-N-methylcarbamate
CID 59315049
tert-butyl N-[(5-bromo-2-methyl-1,3-oxazol-4-yl)methyl]-N-methylcarbamate
CID 164902574
tert-butyl N-[(5-fluoro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133059742
tert-butyl N-[(2S)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)oxypropyl]-N-methylcarbamate
CID 177367276
tert-butyl N-[(2-bromo-3-fluoro-6-propan-2-yloxyphenyl)methyl]-N-ethylcarbamate
CID 175491921
tert-butyl N-[(3-ethynyl-4-fluorophenyl)methyl]-N-methylcarbamate
CID 176508120
tert-butyl N-(2-bromo-3-fluoro-6-nitrophenyl)-N-methylcarbamate
CID 171554867
tert-butyl N-[(4-bromo-2-pyridinyl)methyl]-N-methylcarbamate
CID 133062977
tert-butyl N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylcarbamate
CID 63787812
tert-butyl N-[(4-fluoro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133063651
tert-butyl N-[2-(4-bromo-3-fluorophenoxy)ethyl]-N-methylcarbamate
CID 139317833
2-bromo-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 59404716

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(3-bromo-2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[2-(3-bromo-2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-N-methylcarbamate (CID 164903049) is tert-butyl N-[[2-(3-bromo-2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[2-(3-bromo-2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[2-(3-bromo-2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-N-methylcarbamate is Cc1nc(CN(C)C(=O)OC(C)(C)C)n(-c2ccc(F)c(Br)c2F)n1.
What is the InChIKey of tert-butyl N-[[2-(3-bromo-2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-N-methylcarbamate?
The InChIKey is XBSLFBZZAPJFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrF2N4O2/c1-9-20-12(8-22(5)15(24)25-16(2,3)4)23(21-9)11-7-6-10(18)13(17)14(11)19/h6-7H,8H2,1-5H3.
What are the key properties of tert-butyl N-[[2-(3-bromo-2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[2-(3-bromo-2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-N-methylcarbamate has a molecular weight of 417.25 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(3-bromo-2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 164903049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).