3-fluoro-N-octyl-4-(1,2,4-triazol-1-yl)aniline

C16H23FN4 — CID 63451897

IUPAC3-fluoro-N-octyl-4-(1,2,4-triazol-1-yl)aniline
SMILESCCCCCCCCNc1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C16H23FN4/c1-2-3-4-5-6-7-10-19-14-8-9-16(15(17)11-14)21-13-18-12-20-21/h8-9,11-13,19H,2-7,10H2,1H3
InChIKeyPRSIOILVFKRPTG-UHFFFAOYSA-N
MW290.39 g/mol
LogP4.18
Rot. Bonds9

About 3-fluoro-N-octyl-4-(1,2,4-triazol-1-yl)aniline

3-fluoro-N-octyl-4-(1,2,4-triazol-1-yl)aniline (PubChem CID 63451897) has the molecular formula C16H23FN4 and a molecular weight of 290.39 g/mol. Its IUPAC name is 3-fluoro-N-octyl-4-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound Name3-fluoro-N-octyl-4-(1,2,4-triazol-1-yl)aniline
PubChem CID63451897
Molecular FormulaC16H23FN4
Molecular Weight290.39 g/mol
Exact Mass290.19
IUPAC Name3-fluoro-N-octyl-4-(1,2,4-triazol-1-yl)aniline
SMILESCCCCCCCCNc1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C16H23FN4/c1-2-3-4-5-6-7-10-19-14-8-9-16(15(17)11-14)21-13-18-12-20-21/h8-9,11-13,19H,2-7,10H2,1H3
InChIKeyPRSIOILVFKRPTG-UHFFFAOYSA-N
XLogP4.18
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-fluoro-N-octyl-4-(1,2,4-triazol-1-yl)aniline 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

3-fluoro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)aniline
CID 60933338
3-fluoro-N-pentan-2-yl-4-(1,2,4-triazol-1-yl)aniline
CID 54866918
N-octyl-2-(1,2,4-triazol-1-yl)aniline
CID 43711465
3-fluoro-N-[(3-methyloxetan-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 107235399
2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]hexanamide
CID 60944539
3-fluoro-N-[(5-methylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 60933579
2-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 60809987
3-fluoro-N-(1H-pyrrol-2-ylmethyl)-4-(1,2,4-triazol-1-yl)aniline
CID 55060265
N-[(2-chlorophenyl)methyl]-3-fluoro-4-(1,2,4-triazol-1-yl)aniline
CID 60934433
2-(ethylamino)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
CID 62836603
N-(1,1-difluoropropan-2-yl)-3-fluoro-4-(1,2,4-triazol-1-yl)aniline
CID 102869216
N-decyl-3-fluoro-4-methylaniline
CID 63488478

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-octyl-4-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of 3-fluoro-N-octyl-4-(1,2,4-triazol-1-yl)aniline (CID 63451897) is 3-fluoro-N-octyl-4-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for 3-fluoro-N-octyl-4-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for 3-fluoro-N-octyl-4-(1,2,4-triazol-1-yl)aniline is CCCCCCCCNc1ccc(-n2cncn2)c(F)c1.
What is the InChIKey of 3-fluoro-N-octyl-4-(1,2,4-triazol-1-yl)aniline?
The InChIKey is PRSIOILVFKRPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN4/c1-2-3-4-5-6-7-10-19-14-8-9-16(15(17)11-14)21-13-18-12-20-21/h8-9,11-13,19H,2-7,10H2,1H3.
What are the key properties of 3-fluoro-N-octyl-4-(1,2,4-triazol-1-yl)aniline?
3-fluoro-N-octyl-4-(1,2,4-triazol-1-yl)aniline has a molecular weight of 290.39 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-octyl-4-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 63451897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).