7-fluoro-N-methyl-N-phenyl-8-prop-1-ynyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C19H14FN5 — CID 156536872

IUPAC7-fluoro-N-methyl-N-phenyl-8-prop-1-ynyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCC#Cc1cc2c(cc1F)c(N(C)c1ccccc1)nc1nncn12
InChIInChI=1S/C19H14FN5/c1-3-7-13-10-17-15(11-16(13)20)18(22-19-23-21-12-25(17)19)24(2)14-8-5-4-6-9-14/h4-6,8-12H,1-2H3
InChIKeyUMZAUPSNSAAIHY-UHFFFAOYSA-N
MW331.35 g/mol
LogP3.56
Rot. Bonds2

About 7-fluoro-N-methyl-N-phenyl-8-prop-1-ynyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

7-fluoro-N-methyl-N-phenyl-8-prop-1-ynyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156536872) has the molecular formula C19H14FN5 and a molecular weight of 331.35 g/mol. Its IUPAC name is 7-fluoro-N-methyl-N-phenyl-8-prop-1-ynyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name7-fluoro-N-methyl-N-phenyl-8-prop-1-ynyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156536872
Molecular FormulaC19H14FN5
Molecular Weight331.35 g/mol
Exact Mass331.12
IUPAC Name7-fluoro-N-methyl-N-phenyl-8-prop-1-ynyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCC#Cc1cc2c(cc1F)c(N(C)c1ccccc1)nc1nncn12
InChIInChI=1S/C19H14FN5/c1-3-7-13-10-17-15(11-16(13)20)18(22-19-23-21-12-25(17)19)24(2)14-8-5-4-6-9-14/h4-6,8-12H,1-2H3
InChIKeyUMZAUPSNSAAIHY-UHFFFAOYSA-N
XLogP3.56
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 53.56
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 7-fluoro-N-methyl-N-phenyl-8-prop-1-ynyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 7-fluoro-N-methyl-N-phenyl-8-prop-1-ynyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156536872) is 7-fluoro-N-methyl-N-phenyl-8-prop-1-ynyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 7-fluoro-N-methyl-N-phenyl-8-prop-1-ynyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 7-fluoro-N-methyl-N-phenyl-8-prop-1-ynyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CC#Cc1cc2c(cc1F)c(N(C)c1ccccc1)nc1nncn12.
What is the InChIKey of 7-fluoro-N-methyl-N-phenyl-8-prop-1-ynyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is UMZAUPSNSAAIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN5/c1-3-7-13-10-17-15(11-16(13)20)18(22-19-23-21-12-25(17)19)24(2)14-8-5-4-6-9-14/h4-6,8-12H,1-2H3.
What are the key properties of 7-fluoro-N-methyl-N-phenyl-8-prop-1-ynyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
7-fluoro-N-methyl-N-phenyl-8-prop-1-ynyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 331.35 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N-methyl-N-phenyl-8-prop-1-ynyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156536872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).