7-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C16H14FN5 — CID 156800254

IUPAC7-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESC=C/C=C(\C=C)N(C)c1nc2nncn2c2ccc(F)cc12
InChIInChI=1S/C16H14FN5/c1-4-6-12(5-2)21(3)15-13-9-11(17)7-8-14(13)22-10-18-20-16(22)19-15/h4-10H,1-2H2,3H3/b12-6+
InChIKeyZZEAERFBDRSRNR-WUXMJOGZSA-N
MW295.32 g/mol
LogP3.11
Rot. Bonds4

About 7-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

7-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156800254) has the molecular formula C16H14FN5 and a molecular weight of 295.32 g/mol. Its IUPAC name is 7-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name7-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156800254
Molecular FormulaC16H14FN5
Molecular Weight295.32 g/mol
Exact Mass295.12
IUPAC Name7-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESC=C/C=C(\C=C)N(C)c1nc2nncn2c2ccc(F)cc12
InChIInChI=1S/C16H14FN5/c1-4-6-12(5-2)21(3)15-13-9-11(17)7-8-14(13)22-10-18-20-16(22)19-15/h4-10H,1-2H2,3H3/b12-6+
InChIKeyZZEAERFBDRSRNR-WUXMJOGZSA-N
XLogP3.11
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-(2-aminoethynyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156800848
7-fluoro-N-(3-fluoro-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156557523
4-[3-[cyclopropyl-(7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-5-fluorophenyl]-2,3-dimethylbut-3-en-2-ol
CID 156557128
N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156536761
7-fluoro-N-[3-fluoro-5-[2-(3-methyloxetan-3-yl)ethyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156557238
N-(2,2-difluoroethyl)-7-fluoro-N-[3-fluoro-5-[(Z)-1-[1-(fluoromethyl)cyclopropyl]prop-1-en-2-yl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 174026457
4-[3-[2,2-difluoroethyl-(7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-5-fluorophenyl]-2,2-dimethylbut-3-ynenitrile
CID 165380650
N-ethyl-7-fluoro-N-[3-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156536240
N-(2,6-difluorophenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156536530
7-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156800619
N-(2,2-difluoroethyl)-7-fluoro-N-[2-fluoro-3-(4,4,4-trifluoro-3,3-dimethylbutyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156557472
N-methyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156536787

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 7-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156800254) is 7-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 7-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 7-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is C=C/C=C(\C=C)N(C)c1nc2nncn2c2ccc(F)cc12.
What is the InChIKey of 7-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is ZZEAERFBDRSRNR-WUXMJOGZSA-N. The full InChI is InChI=1S/C16H14FN5/c1-4-6-12(5-2)21(3)15-13-9-11(17)7-8-14(13)22-10-18-20-16(22)19-15/h4-10H,1-2H2,3H3/b12-6+.
What are the key properties of 7-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
7-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 295.32 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156800254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).