tert-butyl N-[2-fluoro-5-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]phenyl]carbamate

C21H21FN6O5 — CID 55969318

IUPACtert-butyl N-[2-fluoro-5-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]phenyl]carbamate
SMILESCc1c(C(=O)Nc2ccc(F)c(NC(=O)OC(C)(C)C)c2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H21FN6O5/c1-12-18(25-26-27(12)14-6-5-7-15(11-14)28(31)32)19(29)23-13-8-9-16(22)17(10-13)24-20(30)33-21(2,3)4/h5-11H,1-4H3,(H,23,29)(H,24,30)
InChIKeyHWJAFIFSAKVEES-UHFFFAOYSA-N
MW456.43 g/mol
LogP4.22
Rot. Bonds5

About tert-butyl N-[2-fluoro-5-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]phenyl]carbamate

tert-butyl N-[2-fluoro-5-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]phenyl]carbamate (PubChem CID 55969318) has the molecular formula C21H21FN6O5 and a molecular weight of 456.43 g/mol. Its IUPAC name is tert-butyl N-[2-fluoro-5-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-fluoro-5-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]phenyl]carbamate
PubChem CID55969318
Molecular FormulaC21H21FN6O5
Molecular Weight456.43 g/mol
Exact Mass456.16
IUPAC Nametert-butyl N-[2-fluoro-5-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]phenyl]carbamate
SMILESCc1c(C(=O)Nc2ccc(F)c(NC(=O)OC(C)(C)C)c2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H21FN6O5/c1-12-18(25-26-27(12)14-6-5-7-15(11-14)28(31)32)19(29)23-13-8-9-16(22)17(10-13)24-20(30)33-21(2,3)4/h5-11H,1-4H3,(H,23,29)(H,24,30)
InChIKeyHWJAFIFSAKVEES-UHFFFAOYSA-N
XLogP4.22
TPSA141.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-difluorophenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 39089169
5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31757635
tert-butyl N-[2-methoxy-5-[[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl]carbamate
CID 55654521
tert-butyl N-ethyl-N-[[2-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]phenyl]methyl]carbamate
CID 55972232
1-(4-chlorophenyl)-5-methyl-N-(3-nitrophenyl)triazole-4-carboxamide
CID 16651348
5-methyl-1-(3-nitrophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)triazole-4-carboxamide
CID 137278277
5-methyl-1-(3-nitrophenyl)-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide
CID 37288309
N-(5-bromo-2-methylphenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55804504
N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55783339
N-[4-fluoro-3-[(2-methylfuran-3-carbonyl)amino]phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55723718
N-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758219
N-[2-(tert-butylamino)-2-oxoethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31842880

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-fluoro-5-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-fluoro-5-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]phenyl]carbamate (CID 55969318) is tert-butyl N-[2-fluoro-5-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-fluoro-5-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-fluoro-5-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]phenyl]carbamate is Cc1c(C(=O)Nc2ccc(F)c(NC(=O)OC(C)(C)C)c2)nnn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl N-[2-fluoro-5-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]phenyl]carbamate?
The InChIKey is HWJAFIFSAKVEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O5/c1-12-18(25-26-27(12)14-6-5-7-15(11-14)28(31)32)19(29)23-13-8-9-16(22)17(10-13)24-20(30)33-21(2,3)4/h5-11H,1-4H3,(H,23,29)(H,24,30).
What are the key properties of tert-butyl N-[2-fluoro-5-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]phenyl]carbamate?
tert-butyl N-[2-fluoro-5-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]phenyl]carbamate has a molecular weight of 456.43 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-fluoro-5-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 55969318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).