N-[[1-(3-fluorophenyl)cyclohexyl]methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

C17H20FN5O3 — CID 47921712

IUPACN-[[1-(3-fluorophenyl)cyclohexyl]methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)NCC1(c2cccc(F)c2)CCCCC1
InChIInChI=1S/C17H20FN5O3/c18-14-6-4-5-13(9-14)17(7-2-1-3-8-17)11-19-15(24)10-22-12-20-16(21-22)23(25)26/h4-6,9,12H,1-3,7-8,10-11H2,(H,19,24)
InChIKeyIIBNKGXFGYEGRH-UHFFFAOYSA-N
MW361.38 g/mol
LogP2.34
Rot. Bonds6

About N-[[1-(3-fluorophenyl)cyclohexyl]methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

N-[[1-(3-fluorophenyl)cyclohexyl]methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 47921712) has the molecular formula C17H20FN5O3 and a molecular weight of 361.38 g/mol. Its IUPAC name is N-[[1-(3-fluorophenyl)cyclohexyl]methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[[1-(3-fluorophenyl)cyclohexyl]methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID47921712
Molecular FormulaC17H20FN5O3
Molecular Weight361.38 g/mol
Exact Mass361.16
IUPAC NameN-[[1-(3-fluorophenyl)cyclohexyl]methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)NCC1(c2cccc(F)c2)CCCCC1
InChIInChI=1S/C17H20FN5O3/c18-14-6-4-5-13(9-14)17(7-2-1-3-8-17)11-19-15(24)10-22-12-20-16(21-22)23(25)26/h4-6,9,12H,1-3,7-8,10-11H2,(H,19,24)
InChIKeyIIBNKGXFGYEGRH-UHFFFAOYSA-N
XLogP2.34
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[1-(3-fluorophenyl)cyclohexyl]methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-fluorophenyl)cyclohexyl]methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[[1-(3-fluorophenyl)cyclohexyl]methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 47921712) is N-[[1-(3-fluorophenyl)cyclohexyl]methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[[1-(3-fluorophenyl)cyclohexyl]methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[[1-(3-fluorophenyl)cyclohexyl]methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is O=C(Cn1cnc([N+](=O)[O-])n1)NCC1(c2cccc(F)c2)CCCCC1.
What is the InChIKey of N-[[1-(3-fluorophenyl)cyclohexyl]methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is IIBNKGXFGYEGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O3/c18-14-6-4-5-13(9-14)17(7-2-1-3-8-17)11-19-15(24)10-22-12-20-16(21-22)23(25)26/h4-6,9,12H,1-3,7-8,10-11H2,(H,19,24).
What are the key properties of N-[[1-(3-fluorophenyl)cyclohexyl]methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-[[1-(3-fluorophenyl)cyclohexyl]methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 361.38 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-fluorophenyl)cyclohexyl]methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 47921712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).