N-(3-bromophenyl)-7,8-dichloro-1-[3-[(7,8-dichloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C38H21BrCl4F3N11 — CID 156556934

IUPACN-(3-bromophenyl)-7,8-dichloro-1-[3-[(7,8-dichloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cc(-c2ccc(C(F)(F)F)nc2)cc(-c2nnc3nc(N(C)c4cccc(Br)c4)c4cc(Cl)c(Cl)cc4n23)c1)c1nc2nncn2c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C38H21BrCl4F3N11/c1-54(22-5-3-4-21(39)11-22)35-25-13-27(41)29(43)15-31(25)57-33(51-53-37(57)50-35)20-8-19(18-6-7-32(47-16-18)38(44,45)46)9-23(10-20)55(2)34-24-12-26(40)28(42)14-30(24)56-17-48-52-36(56)49-34/h3-17H,1-2H3
InChIKeyICMPPYZYLGGOAO-UHFFFAOYSA-N
MW910.37 g/mol
LogP11.53
Rot. Bonds6

About N-(3-bromophenyl)-7,8-dichloro-1-[3-[(7,8-dichloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

N-(3-bromophenyl)-7,8-dichloro-1-[3-[(7,8-dichloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156556934) has the molecular formula C38H21BrCl4F3N11 and a molecular weight of 910.37 g/mol. Its IUPAC name is N-(3-bromophenyl)-7,8-dichloro-1-[3-[(7,8-dichloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-7,8-dichloro-1-[3-[(7,8-dichloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156556934
Molecular FormulaC38H21BrCl4F3N11
Molecular Weight910.37 g/mol
Exact Mass906.99
IUPAC NameN-(3-bromophenyl)-7,8-dichloro-1-[3-[(7,8-dichloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cc(-c2ccc(C(F)(F)F)nc2)cc(-c2nnc3nc(N(C)c4cccc(Br)c4)c4cc(Cl)c(Cl)cc4n23)c1)c1nc2nncn2c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C38H21BrCl4F3N11/c1-54(22-5-3-4-21(39)11-22)35-25-13-27(41)29(43)15-31(25)57-33(51-53-37(57)50-35)20-8-19(18-6-7-32(47-16-18)38(44,45)46)9-23(10-20)55(2)34-24-12-26(40)28(42)14-30(24)56-17-48-52-36(56)49-34/h3-17H,1-2H3
InChIKeyICMPPYZYLGGOAO-UHFFFAOYSA-N
XLogP11.53
TPSA105.53 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.37
LogP ≤ 511.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze N-(3-bromophenyl)-7,8-dichloro-1-[3-[(7,8-dichloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-7,8-dichloro-1-[3-[(7,8-dichloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of N-(3-bromophenyl)-7,8-dichloro-1-[3-[(7,8-dichloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156556934) is N-(3-bromophenyl)-7,8-dichloro-1-[3-[(7,8-dichloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for N-(3-bromophenyl)-7,8-dichloro-1-[3-[(7,8-dichloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for N-(3-bromophenyl)-7,8-dichloro-1-[3-[(7,8-dichloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN(c1cc(-c2ccc(C(F)(F)F)nc2)cc(-c2nnc3nc(N(C)c4cccc(Br)c4)c4cc(Cl)c(Cl)cc4n23)c1)c1nc2nncn2c2cc(Cl)c(Cl)cc12.
What is the InChIKey of N-(3-bromophenyl)-7,8-dichloro-1-[3-[(7,8-dichloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is ICMPPYZYLGGOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H21BrCl4F3N11/c1-54(22-5-3-4-21(39)11-22)35-25-13-27(41)29(43)15-31(25)57-33(51-53-37(57)50-35)20-8-19(18-6-7-32(47-16-18)38(44,45)46)9-23(10-20)55(2)34-24-12-26(40)28(42)14-30(24)56-17-48-52-36(56)49-34/h3-17H,1-2H3.
What are the key properties of N-(3-bromophenyl)-7,8-dichloro-1-[3-[(7,8-dichloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
N-(3-bromophenyl)-7,8-dichloro-1-[3-[(7,8-dichloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 910.37 g/mol, XLogP of 11.53, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-7,8-dichloro-1-[3-[(7,8-dichloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156556934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).