1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine

C13H18FN7 — CID 122482395

IUPAC1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine
SMILESCN1CCN(c2ccc(-n3nc(N)nc3N)cc2F)CC1
InChIInChI=1S/C13H18FN7/c1-19-4-6-20(7-5-19)11-3-2-9(8-10(11)14)21-13(16)17-12(15)18-21/h2-3,8H,4-7H2,1H3,(H4,15,16,17,18)
InChIKeyFBWUCFDITJPBFB-UHFFFAOYSA-N
MW291.33 g/mol
LogP0.32
Rot. Bonds2

About 1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine

1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 122482395) has the molecular formula C13H18FN7 and a molecular weight of 291.33 g/mol. Its IUPAC name is 1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine
PubChem CID122482395
Molecular FormulaC13H18FN7
Molecular Weight291.33 g/mol
Exact Mass291.16
IUPAC Name1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine
SMILESCN1CCN(c2ccc(-n3nc(N)nc3N)cc2F)CC1
InChIInChI=1S/C13H18FN7/c1-19-4-6-20(7-5-19)11-3-2-9(8-10(11)14)21-13(16)17-12(15)18-21/h2-3,8H,4-7H2,1H3,(H4,15,16,17,18)
InChIKeyFBWUCFDITJPBFB-UHFFFAOYSA-N
XLogP0.32
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine (CID 122482395) is 1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine is CN1CCN(c2ccc(-n3nc(N)nc3N)cc2F)CC1.
What is the InChIKey of 1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is FBWUCFDITJPBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN7/c1-19-4-6-20(7-5-19)11-3-2-9(8-10(11)14)21-13(16)17-12(15)18-21/h2-3,8H,4-7H2,1H3,(H4,15,16,17,18).
What are the key properties of 1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine?
1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 291.33 g/mol, XLogP of 0.32, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 122482395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).