8-but-1-ynyl-7-fluoro-N-(3-fluorophenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C20H15F2N5 — CID 156537268

IUPAC8-but-1-ynyl-7-fluoro-N-(3-fluorophenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCCC#Cc1cc2c(cc1F)c(N(C)c1cccc(F)c1)nc1nncn12
InChIInChI=1S/C20H15F2N5/c1-3-4-6-13-9-18-16(11-17(13)22)19(24-20-25-23-12-27(18)20)26(2)15-8-5-7-14(21)10-15/h5,7-12H,3H2,1-2H3
InChIKeyFVPISOKYETZTFS-UHFFFAOYSA-N
MW363.37 g/mol
LogP4.09
Rot. Bonds2

About 8-but-1-ynyl-7-fluoro-N-(3-fluorophenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

8-but-1-ynyl-7-fluoro-N-(3-fluorophenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156537268) has the molecular formula C20H15F2N5 and a molecular weight of 363.37 g/mol. Its IUPAC name is 8-but-1-ynyl-7-fluoro-N-(3-fluorophenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name8-but-1-ynyl-7-fluoro-N-(3-fluorophenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156537268
Molecular FormulaC20H15F2N5
Molecular Weight363.37 g/mol
Exact Mass363.13
IUPAC Name8-but-1-ynyl-7-fluoro-N-(3-fluorophenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCCC#Cc1cc2c(cc1F)c(N(C)c1cccc(F)c1)nc1nncn12
InChIInChI=1S/C20H15F2N5/c1-3-4-6-13-9-18-16(11-17(13)22)19(24-20-25-23-12-27(18)20)26(2)15-8-5-7-14(21)10-15/h5,7-12H,3H2,1-2H3
InChIKeyFVPISOKYETZTFS-UHFFFAOYSA-N
XLogP4.09
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-but-1-ynyl-7-fluoro-N-(3-fluorophenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 8-but-1-ynyl-7-fluoro-N-(3-fluorophenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156537268) is 8-but-1-ynyl-7-fluoro-N-(3-fluorophenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 8-but-1-ynyl-7-fluoro-N-(3-fluorophenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 8-but-1-ynyl-7-fluoro-N-(3-fluorophenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CCC#Cc1cc2c(cc1F)c(N(C)c1cccc(F)c1)nc1nncn12.
What is the InChIKey of 8-but-1-ynyl-7-fluoro-N-(3-fluorophenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is FVPISOKYETZTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5/c1-3-4-6-13-9-18-16(11-17(13)22)19(24-20-25-23-12-27(18)20)26(2)15-8-5-7-14(21)10-15/h5,7-12H,3H2,1-2H3.
What are the key properties of 8-but-1-ynyl-7-fluoro-N-(3-fluorophenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
8-but-1-ynyl-7-fluoro-N-(3-fluorophenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 363.37 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-but-1-ynyl-7-fluoro-N-(3-fluorophenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156537268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).