3-fluoro-4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)aniline

C12H15FN4 — CID 114002407

IUPAC3-fluoro-4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)aniline
SMILESCc1nnc(-c2ccc(N)cc2F)n1C(C)C
InChIInChI=1S/C12H15FN4/c1-7(2)17-8(3)15-16-12(17)10-5-4-9(14)6-11(10)13/h4-7H,14H2,1-3H3
InChIKeyXJDYLEKTGXHQOD-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.56
Rot. Bonds2

About 3-fluoro-4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)aniline

3-fluoro-4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)aniline (PubChem CID 114002407) has the molecular formula C12H15FN4 and a molecular weight of 234.28 g/mol. Its IUPAC name is 3-fluoro-4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name3-fluoro-4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)aniline
PubChem CID114002407
Molecular FormulaC12H15FN4
Molecular Weight234.28 g/mol
Exact Mass234.13
IUPAC Name3-fluoro-4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)aniline
SMILESCc1nnc(-c2ccc(N)cc2F)n1C(C)C
InChIInChI=1S/C12H15FN4/c1-7(2)17-8(3)15-16-12(17)10-5-4-9(14)6-11(10)13/h4-7H,14H2,1-3H3
InChIKeyXJDYLEKTGXHQOD-UHFFFAOYSA-N
XLogP2.56
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 3-fluoro-4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)aniline (CID 114002407) is 3-fluoro-4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 3-fluoro-4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 3-fluoro-4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)aniline is Cc1nnc(-c2ccc(N)cc2F)n1C(C)C.
What is the InChIKey of 3-fluoro-4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)aniline?
The InChIKey is XJDYLEKTGXHQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4/c1-7(2)17-8(3)15-16-12(17)10-5-4-9(14)6-11(10)13/h4-7H,14H2,1-3H3.
What are the key properties of 3-fluoro-4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)aniline?
3-fluoro-4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)aniline has a molecular weight of 234.28 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 114002407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).