N-(3-chlorophenyl)-8-[[1-[(2,6-dichlorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-2-amine

C24H17Cl3N6O — CID 162673346

IUPACN-(3-chlorophenyl)-8-[[1-[(2,6-dichlorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-2-amine
SMILESClc1cccc(Nc2ncc3cccc(OCc4cn(Cc5c(Cl)cccc5Cl)nn4)c3n2)c1
InChIInChI=1S/C24H17Cl3N6O/c25-16-5-2-6-17(10-16)29-24-28-11-15-4-1-9-22(23(15)30-24)34-14-18-12-33(32-31-18)13-19-20(26)7-3-8-21(19)27/h1-12H,13-14H2,(H,28,29,30)
InChIKeyBWRBABXVNNZVTL-UHFFFAOYSA-N
MW511.80 g/mol
LogP6.55
Rot. Bonds7

About N-(3-chlorophenyl)-8-[[1-[(2,6-dichlorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-2-amine

N-(3-chlorophenyl)-8-[[1-[(2,6-dichlorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-2-amine (PubChem CID 162673346) has the molecular formula C24H17Cl3N6O and a molecular weight of 511.80 g/mol. Its IUPAC name is N-(3-chlorophenyl)-8-[[1-[(2,6-dichlorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-2-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-8-[[1-[(2,6-dichlorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-2-amine
PubChem CID162673346
Molecular FormulaC24H17Cl3N6O
Molecular Weight511.80 g/mol
Exact Mass510.05
IUPAC NameN-(3-chlorophenyl)-8-[[1-[(2,6-dichlorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-2-amine
SMILESClc1cccc(Nc2ncc3cccc(OCc4cn(Cc5c(Cl)cccc5Cl)nn4)c3n2)c1
InChIInChI=1S/C24H17Cl3N6O/c25-16-5-2-6-17(10-16)29-24-28-11-15-4-1-9-22(23(15)30-24)34-14-18-12-33(32-31-18)13-19-20(26)7-3-8-21(19)27/h1-12H,13-14H2,(H,28,29,30)
InChIKeyBWRBABXVNNZVTL-UHFFFAOYSA-N
XLogP6.55
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.80
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-8-[[1-[(2,6-dichlorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-2-amine?
The IUPAC name of N-(3-chlorophenyl)-8-[[1-[(2,6-dichlorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-2-amine (CID 162673346) is N-(3-chlorophenyl)-8-[[1-[(2,6-dichlorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-2-amine.
What is the SMILES notation for N-(3-chlorophenyl)-8-[[1-[(2,6-dichlorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-2-amine?
The canonical SMILES for N-(3-chlorophenyl)-8-[[1-[(2,6-dichlorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-2-amine is Clc1cccc(Nc2ncc3cccc(OCc4cn(Cc5c(Cl)cccc5Cl)nn4)c3n2)c1.
What is the InChIKey of N-(3-chlorophenyl)-8-[[1-[(2,6-dichlorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-2-amine?
The InChIKey is BWRBABXVNNZVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl3N6O/c25-16-5-2-6-17(10-16)29-24-28-11-15-4-1-9-22(23(15)30-24)34-14-18-12-33(32-31-18)13-19-20(26)7-3-8-21(19)27/h1-12H,13-14H2,(H,28,29,30).
What are the key properties of N-(3-chlorophenyl)-8-[[1-[(2,6-dichlorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-2-amine?
N-(3-chlorophenyl)-8-[[1-[(2,6-dichlorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-2-amine has a molecular weight of 511.80 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-8-[[1-[(2,6-dichlorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-2-amine is sourced from PubChem (CID 162673346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).