6-fluoro-N-[4-(1,2,4-triazol-4-yl)butyl]quinazolin-4-amine

C14H15FN6 — CID 133325400

IUPAC6-fluoro-N-[4-(1,2,4-triazol-4-yl)butyl]quinazolin-4-amine
SMILESFc1ccc2ncnc(NCCCCn3cnnc3)c2c1
InChIInChI=1S/C14H15FN6/c15-11-3-4-13-12(7-11)14(18-8-17-13)16-5-1-2-6-21-9-19-20-10-21/h3-4,7-10H,1-2,5-6H2,(H,16,17,18)
InChIKeyWMYJGFGAHNRVOO-UHFFFAOYSA-N
MW286.31 g/mol
LogP2.25
Rot. Bonds6

About 6-fluoro-N-[4-(1,2,4-triazol-4-yl)butyl]quinazolin-4-amine

6-fluoro-N-[4-(1,2,4-triazol-4-yl)butyl]quinazolin-4-amine (PubChem CID 133325400) has the molecular formula C14H15FN6 and a molecular weight of 286.31 g/mol. Its IUPAC name is 6-fluoro-N-[4-(1,2,4-triazol-4-yl)butyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-fluoro-N-[4-(1,2,4-triazol-4-yl)butyl]quinazolin-4-amine
PubChem CID133325400
Molecular FormulaC14H15FN6
Molecular Weight286.31 g/mol
Exact Mass286.13
IUPAC Name6-fluoro-N-[4-(1,2,4-triazol-4-yl)butyl]quinazolin-4-amine
SMILESFc1ccc2ncnc(NCCCCn3cnnc3)c2c1
InChIInChI=1S/C14H15FN6/c15-11-3-4-13-12(7-11)14(18-8-17-13)16-5-1-2-6-21-9-19-20-10-21/h3-4,7-10H,1-2,5-6H2,(H,16,17,18)
InChIKeyWMYJGFGAHNRVOO-UHFFFAOYSA-N
XLogP2.25
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[4-(1,2,4-triazol-4-yl)butyl]quinazolin-4-amine?
The IUPAC name of 6-fluoro-N-[4-(1,2,4-triazol-4-yl)butyl]quinazolin-4-amine (CID 133325400) is 6-fluoro-N-[4-(1,2,4-triazol-4-yl)butyl]quinazolin-4-amine.
What is the SMILES notation for 6-fluoro-N-[4-(1,2,4-triazol-4-yl)butyl]quinazolin-4-amine?
The canonical SMILES for 6-fluoro-N-[4-(1,2,4-triazol-4-yl)butyl]quinazolin-4-amine is Fc1ccc2ncnc(NCCCCn3cnnc3)c2c1.
What is the InChIKey of 6-fluoro-N-[4-(1,2,4-triazol-4-yl)butyl]quinazolin-4-amine?
The InChIKey is WMYJGFGAHNRVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN6/c15-11-3-4-13-12(7-11)14(18-8-17-13)16-5-1-2-6-21-9-19-20-10-21/h3-4,7-10H,1-2,5-6H2,(H,16,17,18).
What are the key properties of 6-fluoro-N-[4-(1,2,4-triazol-4-yl)butyl]quinazolin-4-amine?
6-fluoro-N-[4-(1,2,4-triazol-4-yl)butyl]quinazolin-4-amine has a molecular weight of 286.31 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[4-(1,2,4-triazol-4-yl)butyl]quinazolin-4-amine is sourced from PubChem (CID 133325400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).