4-(1,2,4-triazol-1-ylmethyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline

C15H9F13N4 — CID 164681998

IUPAC4-(1,2,4-triazol-1-ylmethyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline
SMILESNc1ccc(Cn2cncn2)cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H9F13N4/c16-10(17,8-3-7(1-2-9(8)29)4-32-6-30-5-31-32)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h1-3,5-6H,4,29H2
InChIKeyNBDPAKNYGOHOBS-UHFFFAOYSA-N
MW492.24 g/mol
LogP5.10
Rot. Bonds7

About 4-(1,2,4-triazol-1-ylmethyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline

4-(1,2,4-triazol-1-ylmethyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline (PubChem CID 164681998) has the molecular formula C15H9F13N4 and a molecular weight of 492.24 g/mol. Its IUPAC name is 4-(1,2,4-triazol-1-ylmethyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline.

Molecular Properties

Compound Name4-(1,2,4-triazol-1-ylmethyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline
PubChem CID164681998
Molecular FormulaC15H9F13N4
Molecular Weight492.24 g/mol
Exact Mass492.06
IUPAC Name4-(1,2,4-triazol-1-ylmethyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline
SMILESNc1ccc(Cn2cncn2)cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H9F13N4/c16-10(17,8-3-7(1-2-9(8)29)4-32-6-30-5-31-32)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h1-3,5-6H,4,29H2
InChIKeyNBDPAKNYGOHOBS-UHFFFAOYSA-N
XLogP5.10
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.24
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(1H-1,2,4-triazol-1-yl)methyl]aniline
CID 6482004
1-(4-Aminobenzyl)-1,2,4-triazole
CID 821219
(4-Amino-benzyl)-(2H-[1,2,4]triazol-3-yl)-amine
CID 851534
[1-(3-iodo-4-aminobenzyl)-1H-1,2,4-triazole]
CID 11120110
1-(4-(1H-1,2,4-Triazol-1-yl)phenyl)ethanamine
CID 4962205
2-[(1H-1,2,4-triazol-1-yl)methyl]aniline
CID 6482003
4-(1H-1,2,4-Triazol-1-ylmethyl)benzenamine hydrochloride
CID 11701279
1-[2-(Trifluoromethyl)phenyl]-1,2,4-triazole
CID 23180232
1-[4-(Trifluoromethyl)phenyl]-1,2,4-triazole
CID 125478471
[2-(1H-1,2,4-triazol-1-yl)phenyl]methanamine
CID 4913133
2-[4-(4H-1,2,4-Triazol-4-yl)phenyl]ethan-1-amine
CID 22390713
1-((4-Hydrazinylphenyl)methyl)-1H-1,2,4-triazole hydrochloride (1:2)
CID 23374601

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,4-triazol-1-ylmethyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline?
The IUPAC name of 4-(1,2,4-triazol-1-ylmethyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline (CID 164681998) is 4-(1,2,4-triazol-1-ylmethyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline.
What is the SMILES notation for 4-(1,2,4-triazol-1-ylmethyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline?
The canonical SMILES for 4-(1,2,4-triazol-1-ylmethyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline is Nc1ccc(Cn2cncn2)cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-(1,2,4-triazol-1-ylmethyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline?
The InChIKey is NBDPAKNYGOHOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F13N4/c16-10(17,8-3-7(1-2-9(8)29)4-32-6-30-5-31-32)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h1-3,5-6H,4,29H2.
What are the key properties of 4-(1,2,4-triazol-1-ylmethyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline?
4-(1,2,4-triazol-1-ylmethyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline has a molecular weight of 492.24 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,4-triazol-1-ylmethyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline is sourced from PubChem (CID 164681998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).