3-[1-(5-fluoropentyl)-1,2,4-triazol-3-yl]aniline

C13H17FN4 — CID 114280236

IUPAC3-[1-(5-fluoropentyl)-1,2,4-triazol-3-yl]aniline
SMILESNc1cccc(-c2ncn(CCCCCF)n2)c1
InChIInChI=1S/C13H17FN4/c14-7-2-1-3-8-18-10-16-13(17-18)11-5-4-6-12(15)9-11/h4-6,9-10H,1-3,7-8,15H2
InChIKeyVVMFPRZSDKOMHO-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.67
Rot. Bonds6

About 3-[1-(5-fluoropentyl)-1,2,4-triazol-3-yl]aniline

3-[1-(5-fluoropentyl)-1,2,4-triazol-3-yl]aniline (PubChem CID 114280236) has the molecular formula C13H17FN4 and a molecular weight of 248.31 g/mol. Its IUPAC name is 3-[1-(5-fluoropentyl)-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name3-[1-(5-fluoropentyl)-1,2,4-triazol-3-yl]aniline
PubChem CID114280236
Molecular FormulaC13H17FN4
Molecular Weight248.31 g/mol
Exact Mass248.14
IUPAC Name3-[1-(5-fluoropentyl)-1,2,4-triazol-3-yl]aniline
SMILESNc1cccc(-c2ncn(CCCCCF)n2)c1
InChIInChI=1S/C13H17FN4/c14-7-2-1-3-8-18-10-16-13(17-18)11-5-4-6-12(15)9-11/h4-6,9-10H,1-3,7-8,15H2
InChIKeyVVMFPRZSDKOMHO-UHFFFAOYSA-N
XLogP2.67
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(3-methoxypropyl)-1,2,4-triazol-3-yl]aniline
CID 113384275
3-[1-(2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]aniline
CID 107912170
3-[1-(3-methoxy-3-methylbutyl)-1,2,4-triazol-3-yl]aniline
CID 103033714
3-[3-(3-aminophenyl)-1,2,4-triazol-1-yl]propane-1,2-diol
CID 113384263
3-[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]aniline
CID 103046557
3-[1-[2-(1-methylpiperidin-2-yl)ethyl]-1,2,4-triazol-3-yl]aniline
CID 107912171
3-[1-(cyclopropylmethoxymethyl)-1,2,4-triazol-3-yl]aniline
CID 106929503
3-[1-(4-aminobutyl)triazol-4-yl]aniline
CID 90433916
3-[1-[(5,5-dimethyloxolan-2-yl)methyl]-1,2,4-triazol-3-yl]aniline
CID 116521790
3-(1-pyrimidin-4-yl-1,2,4-triazol-3-yl)aniline
CID 113384297
6-[4-(3-aminophenyl)pyrazol-1-yl]hexan-1-ol
CID 107703748
3-(5-fluoropentoxy)aniline
CID 66646082

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-fluoropentyl)-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 3-[1-(5-fluoropentyl)-1,2,4-triazol-3-yl]aniline (CID 114280236) is 3-[1-(5-fluoropentyl)-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 3-[1-(5-fluoropentyl)-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 3-[1-(5-fluoropentyl)-1,2,4-triazol-3-yl]aniline is Nc1cccc(-c2ncn(CCCCCF)n2)c1.
What is the InChIKey of 3-[1-(5-fluoropentyl)-1,2,4-triazol-3-yl]aniline?
The InChIKey is VVMFPRZSDKOMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4/c14-7-2-1-3-8-18-10-16-13(17-18)11-5-4-6-12(15)9-11/h4-6,9-10H,1-3,7-8,15H2.
What are the key properties of 3-[1-(5-fluoropentyl)-1,2,4-triazol-3-yl]aniline?
3-[1-(5-fluoropentyl)-1,2,4-triazol-3-yl]aniline has a molecular weight of 248.31 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-fluoropentyl)-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 114280236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).