8-bromo-7-fluoro-N-methyl-N-phenyl-[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

C35H25BrF2N10 — CID 167594184

IUPAC8-bromo-7-fluoro-N-methyl-N-phenyl-[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
SMILESCC#Cc1cc2c(cc1F)c(N(C)c1ccccc1)nc1nncn12.CN(c1ccccc1)c1nc2nncn2c2cc(Br)c(F)cc12
InChIInChI=1S/C19H14FN5.C16H11BrFN5/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;1-22(10-5-3-2-4-6-10)15-11-7-13(18)12(17)8-14(11)23-9-19-21-16(23)20-15/h4-6,8-12H,1-2H3;2-9H,1H3
InChIKeyIVHBFBLIEVECID-UHFFFAOYSA-N
MW703.56 g/mol
LogP7.50
Rot. Bonds4

About 8-bromo-7-fluoro-N-methyl-N-phenyl-[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

8-bromo-7-fluoro-N-methyl-N-phenyl-[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 167594184) has the molecular formula C35H25BrF2N10 and a molecular weight of 703.56 g/mol. Its IUPAC name is 8-bromo-7-fluoro-N-methyl-N-phenyl-[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.

Molecular Properties

Compound Name8-bromo-7-fluoro-N-methyl-N-phenyl-[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 CID167594184
Molecular FormulaC35H25BrF2N10
Molecular Weight703.56 g/mol
Exact Mass702.14
IUPAC Name8-bromo-7-fluoro-N-methyl-N-phenyl-[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
SMILESCC#Cc1cc2c(cc1F)c(N(C)c1ccccc1)nc1nncn12.CN(c1ccccc1)c1nc2nncn2c2cc(Br)c(F)cc12
InChIInChI=1S/C19H14FN5.C16H11BrFN5/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;1-22(10-5-3-2-4-6-10)15-11-7-13(18)12(17)8-14(11)23-9-19-21-16(23)20-15/h4-6,8-12H,1-2H3;2-9H,1H3
InChIKeyIVHBFBLIEVECID-UHFFFAOYSA-N
XLogP7.50
TPSA92.64 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.56
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 8-bromo-7-fluoro-N-methyl-N-phenyl-[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 with MolForge

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Related Compounds

US11845723, Example 498
CID 156536224
US11845723, Example 737
CID 156536333
US11845723, Example 503
CID 156536872
US11845723, Example 430
CID 156536878
US11845723, Example 459
CID 156537096
US11845723, Example 324
CID 156537268
US11845723, Example 431
CID 156556911
US11845723, Example 215
CID 156557124
US11845723, Example 509
CID 156536472
US11845723, Example 501
CID 156537522
US11845723, Example 128
CID 156536225
US11845723, Example 186
CID 156536306

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-fluoro-N-methyl-N-phenyl-[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?
The IUPAC name of 8-bromo-7-fluoro-N-methyl-N-phenyl-[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 (CID 167594184) is 8-bromo-7-fluoro-N-methyl-N-phenyl-[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.
What is the SMILES notation for 8-bromo-7-fluoro-N-methyl-N-phenyl-[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?
The canonical SMILES for 8-bromo-7-fluoro-N-methyl-N-phenyl-[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 is CC#Cc1cc2c(cc1F)c(N(C)c1ccccc1)nc1nncn12.CN(c1ccccc1)c1nc2nncn2c2cc(Br)c(F)cc12.
What is the InChIKey of 8-bromo-7-fluoro-N-methyl-N-phenyl-[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?
The InChIKey is IVHBFBLIEVECID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN5.C16H11BrFN5/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;1-22(10-5-3-2-4-6-10)15-11-7-13(18)12(17)8-14(11)23-9-19-21-16(23)20-15/h4-6,8-12H,1-2H3;2-9H,1H3.
What are the key properties of 8-bromo-7-fluoro-N-methyl-N-phenyl-[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?
8-bromo-7-fluoro-N-methyl-N-phenyl-[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 703.56 g/mol, XLogP of 7.50, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-fluoro-N-methyl-N-phenyl-[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 is sourced from PubChem (CID 167594184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).