4-fluoro-N-[3-(1,2,4-triazol-1-yl)propyl]aniline

C11H13FN4 — CID 18349057

IUPAC4-fluoro-N-[3-(1,2,4-triazol-1-yl)propyl]aniline
SMILESFc1ccc(NCCCn2cncn2)cc1
InChIInChI=1S/C11H13FN4/c12-10-2-4-11(5-3-10)14-6-1-7-16-9-13-8-15-16/h2-5,8-9,14H,1,6-7H2
InChIKeyUAIAGUQQWINKRT-UHFFFAOYSA-N
MW220.25 g/mol
LogP1.92
Rot. Bonds5

About 4-fluoro-N-[3-(1,2,4-triazol-1-yl)propyl]aniline

4-fluoro-N-[3-(1,2,4-triazol-1-yl)propyl]aniline (PubChem CID 18349057) has the molecular formula C11H13FN4 and a molecular weight of 220.25 g/mol. Its IUPAC name is 4-fluoro-N-[3-(1,2,4-triazol-1-yl)propyl]aniline.

Molecular Properties

Compound Name4-fluoro-N-[3-(1,2,4-triazol-1-yl)propyl]aniline
PubChem CID18349057
Molecular FormulaC11H13FN4
Molecular Weight220.25 g/mol
Exact Mass220.11
IUPAC Name4-fluoro-N-[3-(1,2,4-triazol-1-yl)propyl]aniline
SMILESFc1ccc(NCCCn2cncn2)cc1
InChIInChI=1S/C11H13FN4/c12-10-2-4-11(5-3-10)14-6-1-7-16-9-13-8-15-16/h2-5,8-9,14H,1,6-7H2
InChIKeyUAIAGUQQWINKRT-UHFFFAOYSA-N
XLogP1.92
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-1H-1,2,4-triazole
CID 83432
3-[(1H-1,2,4-triazol-1-yl)methyl]aniline
CID 6482004
2-N-(3-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 2737693
4-(1,2,4-Triazol-1-yl)aniline
CID 735826
1-(4-Aminobenzyl)-1,2,4-triazole
CID 821219
4-(4H-1,2,4-Triazol-4-yl)aniline
CID 6492920
N-(4-fluorophenyl)-N'-4H-1,2,4-triazol-4-ylurea
CID 4243596
N-phenyl-3-(1H-tetrazol-1-yl)propanamide
CID 1511455
N-(2-fluorophenyl)-3-(1H-tetrazol-1-yl)propanamide
CID 1511818
4-phenyl-4H-1,2,4-triazol-3-amine
CID 12949094
2-(1H-1,2,4-triazol-1-yl)aniline
CID 10749486
5-[4-(4-fluorophenyl)piperazino]-1-methyl-1H-1,2,4-triazol-3-amine
CID 2764707

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-(1,2,4-triazol-1-yl)propyl]aniline?
The IUPAC name of 4-fluoro-N-[3-(1,2,4-triazol-1-yl)propyl]aniline (CID 18349057) is 4-fluoro-N-[3-(1,2,4-triazol-1-yl)propyl]aniline.
What is the SMILES notation for 4-fluoro-N-[3-(1,2,4-triazol-1-yl)propyl]aniline?
The canonical SMILES for 4-fluoro-N-[3-(1,2,4-triazol-1-yl)propyl]aniline is Fc1ccc(NCCCn2cncn2)cc1.
What is the InChIKey of 4-fluoro-N-[3-(1,2,4-triazol-1-yl)propyl]aniline?
The InChIKey is UAIAGUQQWINKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4/c12-10-2-4-11(5-3-10)14-6-1-7-16-9-13-8-15-16/h2-5,8-9,14H,1,6-7H2.
What are the key properties of 4-fluoro-N-[3-(1,2,4-triazol-1-yl)propyl]aniline?
4-fluoro-N-[3-(1,2,4-triazol-1-yl)propyl]aniline has a molecular weight of 220.25 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-(1,2,4-triazol-1-yl)propyl]aniline is sourced from PubChem (CID 18349057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).