2,3,5,6-tetrafluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline

C10H8F4N4 — CID 107644270

IUPAC2,3,5,6-tetrafluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCn1ncnc1CNc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C10H8F4N4/c1-18-7(16-4-17-18)3-15-10-8(13)5(11)2-6(12)9(10)14/h2,4,15H,3H2,1H3
InChIKeyJIKVQLOBLKPYGU-UHFFFAOYSA-N
MW260.19 g/mol
LogP1.98
Rot. Bonds3

About 2,3,5,6-tetrafluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline

2,3,5,6-tetrafluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline (PubChem CID 107644270) has the molecular formula C10H8F4N4 and a molecular weight of 260.19 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
PubChem CID107644270
Molecular FormulaC10H8F4N4
Molecular Weight260.19 g/mol
Exact Mass260.07
IUPAC Name2,3,5,6-tetrafluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCn1ncnc1CNc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C10H8F4N4/c1-18-7(16-4-17-18)3-15-10-8(13)5(11)2-6(12)9(10)14/h2,4,15H,3H2,1H3
InChIKeyJIKVQLOBLKPYGU-UHFFFAOYSA-N
XLogP1.98
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.19
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 103579745
2-bromo-6-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 91660875
3-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 79831912
2,6-dichloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 133484874
2,5-dichloro-4-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 115755785
3-chloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 62695858
3,3-dimethyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine
CID 115681286
2-bromo-3-chloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 99829854
N-(2-methoxyethoxy)-1-(2-methyl-1,2,4-triazol-3-yl)methanamine
CID 82723136
[2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-3,5-dinitrophenyl]methanol
CID 133332026
2-bromo-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 133332004
2,2-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]propan-1-ol
CID 115359975

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The IUPAC name of 2,3,5,6-tetrafluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline (CID 107644270) is 2,3,5,6-tetrafluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline.
What is the SMILES notation for 2,3,5,6-tetrafluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The canonical SMILES for 2,3,5,6-tetrafluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline is Cn1ncnc1CNc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The InChIKey is JIKVQLOBLKPYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F4N4/c1-18-7(16-4-17-18)3-15-10-8(13)5(11)2-6(12)9(10)14/h2,4,15H,3H2,1H3.
What are the key properties of 2,3,5,6-tetrafluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline?
2,3,5,6-tetrafluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline has a molecular weight of 260.19 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline is sourced from PubChem (CID 107644270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).