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

C10H10F2N4 — CID 23575073

IUPAC3,5-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCn1cnc(CNc2cc(F)cc(F)c2)n1
InChIInChI=1S/C10H10F2N4/c1-16-6-14-10(15-16)5-13-9-3-7(11)2-8(12)4-9/h2-4,6,13H,5H2,1H3
InChIKeyOXKXDLRDEMSUNE-UHFFFAOYSA-N
MW224.21 g/mol
LogP1.71
Rot. Bonds3

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

3,5-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]aniline (PubChem CID 23575073) has the molecular formula C10H10F2N4 and a molecular weight of 224.21 g/mol. Its IUPAC name is 3,5-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name3,5-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]aniline
PubChem CID23575073
Molecular FormulaC10H10F2N4
Molecular Weight224.21 g/mol
Exact Mass224.09
IUPAC Name3,5-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCn1cnc(CNc2cc(F)cc(F)c2)n1
InChIInChI=1S/C10H10F2N4/c1-16-6-14-10(15-16)5-13-9-3-7(11)2-8(12)4-9/h2-4,6,13H,5H2,1H3
InChIKeyOXKXDLRDEMSUNE-UHFFFAOYSA-N
XLogP1.71
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The IUPAC name of 3,5-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]aniline (CID 23575073) is 3,5-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]aniline.
What is the SMILES notation for 3,5-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The canonical SMILES for 3,5-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]aniline is Cn1cnc(CNc2cc(F)cc(F)c2)n1.
What is the InChIKey of 3,5-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The InChIKey is OXKXDLRDEMSUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N4/c1-16-6-14-10(15-16)5-13-9-3-7(11)2-8(12)4-9/h2-4,6,13H,5H2,1H3.
What are the key properties of 3,5-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]aniline?
3,5-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]aniline has a molecular weight of 224.21 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]aniline is sourced from PubChem (CID 23575073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).