tert-butyl N-[1-[2-ethyl-5-(2-fluoro-3-nitrophenyl)triazol-4-yl]ethyl]-N-methylcarbamate

C18H24FN5O4 — CID 170600279

IUPACtert-butyl N-[1-[2-ethyl-5-(2-fluoro-3-nitrophenyl)triazol-4-yl]ethyl]-N-methylcarbamate
SMILESCCn1nc(-c2cccc([N+](=O)[O-])c2F)c(C(C)N(C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C18H24FN5O4/c1-7-23-20-15(11(2)22(6)17(25)28-18(3,4)5)16(21-23)12-9-8-10-13(14(12)19)24(26)27/h8-11H,7H2,1-6H3
InChIKeyOXQFFTGKKMVAGF-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.94
Rot. Bonds5

About tert-butyl N-[1-[2-ethyl-5-(2-fluoro-3-nitrophenyl)triazol-4-yl]ethyl]-N-methylcarbamate

tert-butyl N-[1-[2-ethyl-5-(2-fluoro-3-nitrophenyl)triazol-4-yl]ethyl]-N-methylcarbamate (PubChem CID 170600279) has the molecular formula C18H24FN5O4 and a molecular weight of 393.42 g/mol. Its IUPAC name is tert-butyl N-[1-[2-ethyl-5-(2-fluoro-3-nitrophenyl)triazol-4-yl]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-ethyl-5-(2-fluoro-3-nitrophenyl)triazol-4-yl]ethyl]-N-methylcarbamate
PubChem CID170600279
Molecular FormulaC18H24FN5O4
Molecular Weight393.42 g/mol
Exact Mass393.18
IUPAC Nametert-butyl N-[1-[2-ethyl-5-(2-fluoro-3-nitrophenyl)triazol-4-yl]ethyl]-N-methylcarbamate
SMILESCCn1nc(-c2cccc([N+](=O)[O-])c2F)c(C(C)N(C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C18H24FN5O4/c1-7-23-20-15(11(2)22(6)17(25)28-18(3,4)5)16(21-23)12-9-8-10-13(14(12)19)24(26)27/h8-11H,7H2,1-6H3
InChIKeyOXQFFTGKKMVAGF-UHFFFAOYSA-N
XLogP3.94
TPSA103.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[2-ethyl-5-(2-fluoro-3-nitrophenyl)triazol-4-yl]ethyl]-N-methylcarbamate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl N-[dideuterio-[5-(2-fluoro-3-nitrophenyl)-2-methyltriazol-4-yl]methyl]-N-methylcarbamate
CID 164902810
tert-butyl N-[dideuterio-[2-(2-fluoro-3-nitrophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-N-methylcarbamate
CID 164902685
tert-butyl N-(2-fluoro-6-nitrophenyl)-N-methylcarbamate
CID 171544361
2-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid
CID 67836353
tert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-ethylcarbamate
CID 134413306
tert-butyl N-[(2-hydroxy-3-nitrophenyl)methyl]-N-methylcarbamate
CID 169243724
tert-butyl N-methoxycarbonyl-N-[(2-nitrophenyl)methyl]carbamate
CID 140985884
tert-butyl N-methyl-N-[[(3R)-3-methyl-9-nitro-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-2-yl]methyl]carbamate
CID 144580325
2-(4-fluoro-2-nitrophenoxy)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid
CID 170166392
tert-butyl N-[(2S)-1-cyclobutylpropan-2-yl]-N-[(2-nitrophenyl)methyl]carbamate
CID 125497353
tert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-(2-fluoroethyl)carbamate
CID 134413311
tert-butyl 3-[4-(2-fluoro-3-nitrophenyl)-5-formylpyrazol-1-yl]azetidine-1-carboxylate
CID 177347327

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-ethyl-5-(2-fluoro-3-nitrophenyl)triazol-4-yl]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[2-ethyl-5-(2-fluoro-3-nitrophenyl)triazol-4-yl]ethyl]-N-methylcarbamate (CID 170600279) is tert-butyl N-[1-[2-ethyl-5-(2-fluoro-3-nitrophenyl)triazol-4-yl]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[2-ethyl-5-(2-fluoro-3-nitrophenyl)triazol-4-yl]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[2-ethyl-5-(2-fluoro-3-nitrophenyl)triazol-4-yl]ethyl]-N-methylcarbamate is CCn1nc(-c2cccc([N+](=O)[O-])c2F)c(C(C)N(C)C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[1-[2-ethyl-5-(2-fluoro-3-nitrophenyl)triazol-4-yl]ethyl]-N-methylcarbamate?
The InChIKey is OXQFFTGKKMVAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN5O4/c1-7-23-20-15(11(2)22(6)17(25)28-18(3,4)5)16(21-23)12-9-8-10-13(14(12)19)24(26)27/h8-11H,7H2,1-6H3.
What are the key properties of tert-butyl N-[1-[2-ethyl-5-(2-fluoro-3-nitrophenyl)triazol-4-yl]ethyl]-N-methylcarbamate?
tert-butyl N-[1-[2-ethyl-5-(2-fluoro-3-nitrophenyl)triazol-4-yl]ethyl]-N-methylcarbamate has a molecular weight of 393.42 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-ethyl-5-(2-fluoro-3-nitrophenyl)triazol-4-yl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 170600279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).