N-(2,2-difluoroethyl)-6,7-difluoro-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C18H13F4N5 — CID 156557120

IUPACN-(2,2-difluoroethyl)-6,7-difluoro-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCc1cccc(N(CC(F)F)c2nc3nncn3c3ccc(F)c(F)c23)c1
InChIInChI=1S/C18H13F4N5/c1-10-3-2-4-11(7-10)26(8-14(20)21)17-15-13(6-5-12(19)16(15)22)27-9-23-25-18(27)24-17/h2-7,9,14H,8H2,1H3
InChIKeyGHTNWOJATKKNEV-UHFFFAOYSA-N
MW375.33 g/mol
LogP4.27
Rot. Bonds4

About N-(2,2-difluoroethyl)-6,7-difluoro-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

N-(2,2-difluoroethyl)-6,7-difluoro-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156557120) has the molecular formula C18H13F4N5 and a molecular weight of 375.33 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-6,7-difluoro-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-6,7-difluoro-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156557120
Molecular FormulaC18H13F4N5
Molecular Weight375.33 g/mol
Exact Mass375.11
IUPAC NameN-(2,2-difluoroethyl)-6,7-difluoro-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCc1cccc(N(CC(F)F)c2nc3nncn3c3ccc(F)c(F)c23)c1
InChIInChI=1S/C18H13F4N5/c1-10-3-2-4-11(7-10)26(8-14(20)21)17-15-13(6-5-12(19)16(15)22)27-9-23-25-18(27)24-17/h2-7,9,14H,8H2,1H3
InChIKeyGHTNWOJATKKNEV-UHFFFAOYSA-N
XLogP4.27
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156536402
N-(2,2-difluoroethyl)-6-fluoro-N-(3-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2-methylpropan-2-ol
CID 156800410
N-(2,2-difluoroethyl)-N-[3-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]phenyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156557319
N-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156536511
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
8-chloro-N-[3-(3-cyclopropyl-3-methylbutyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156557440
N-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-5-fluorophenyl]-N-ethyl-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-ethyl-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 167592073
N-(2,2-difluoroethyl)-1-ethanimidoyl-6-fluoro-2-imino-N-(3-methylphenyl)quinazolin-4-amine
CID 156800504
N-(2,2-difluoroethyl)-7-fluoro-N-[2-fluoro-3-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156557365
N-(2,2-difluoroethyl)-10-fluoro-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-8-amine
CID 166547779
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-(2,2-difluoroethyl)-6-fluoro-N-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156536386

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-6,7-difluoro-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of N-(2,2-difluoroethyl)-6,7-difluoro-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156557120) is N-(2,2-difluoroethyl)-6,7-difluoro-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for N-(2,2-difluoroethyl)-6,7-difluoro-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for N-(2,2-difluoroethyl)-6,7-difluoro-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is Cc1cccc(N(CC(F)F)c2nc3nncn3c3ccc(F)c(F)c23)c1.
What is the InChIKey of N-(2,2-difluoroethyl)-6,7-difluoro-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is GHTNWOJATKKNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N5/c1-10-3-2-4-11(7-10)26(8-14(20)21)17-15-13(6-5-12(19)16(15)22)27-9-23-25-18(27)24-17/h2-7,9,14H,8H2,1H3.
What are the key properties of N-(2,2-difluoroethyl)-6,7-difluoro-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
N-(2,2-difluoroethyl)-6,7-difluoro-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 375.33 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-6,7-difluoro-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156557120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).