(4-chlorophenyl)-[5-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methanamine

C26H19Cl2N7 — CID 23388978

IUPAC(4-chlorophenyl)-[5-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methanamine
SMILESCn1cncc1C(N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)nc1nncn12
InChIInChI=1S/C26H19Cl2N7/c1-34-14-30-13-23(34)26(29,17-5-8-19(27)9-6-17)18-7-10-22-21(12-18)24(16-3-2-4-20(28)11-16)32-25-33-31-15-35(22)25/h2-15H,29H2,1H3
InChIKeySACRSUCIYWDREQ-UHFFFAOYSA-N
MW500.39 g/mol
LogP5.24
Rot. Bonds4

About (4-chlorophenyl)-[5-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methanamine

(4-chlorophenyl)-[5-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methanamine (PubChem CID 23388978) has the molecular formula C26H19Cl2N7 and a molecular weight of 500.39 g/mol. Its IUPAC name is (4-chlorophenyl)-[5-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methanamine.

Molecular Properties

Compound Name(4-chlorophenyl)-[5-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methanamine
PubChem CID23388978
Molecular FormulaC26H19Cl2N7
Molecular Weight500.39 g/mol
Exact Mass499.11
IUPAC Name(4-chlorophenyl)-[5-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methanamine
SMILESCn1cncc1C(N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)nc1nncn12
InChIInChI=1S/C26H19Cl2N7/c1-34-14-30-13-23(34)26(29,17-5-8-19(27)9-6-17)18-7-10-22-21(12-18)24(16-3-2-4-20(28)11-16)32-25-33-31-15-35(22)25/h2-15H,29H2,1H3
InChIKeySACRSUCIYWDREQ-UHFFFAOYSA-N
XLogP5.24
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.39
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[5-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methanamine?
The IUPAC name of (4-chlorophenyl)-[5-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methanamine (CID 23388978) is (4-chlorophenyl)-[5-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methanamine.
What is the SMILES notation for (4-chlorophenyl)-[5-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methanamine?
The canonical SMILES for (4-chlorophenyl)-[5-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methanamine is Cn1cncc1C(N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)nc1nncn12.
What is the InChIKey of (4-chlorophenyl)-[5-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methanamine?
The InChIKey is SACRSUCIYWDREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2N7/c1-34-14-30-13-23(34)26(29,17-5-8-19(27)9-6-17)18-7-10-22-21(12-18)24(16-3-2-4-20(28)11-16)32-25-33-31-15-35(22)25/h2-15H,29H2,1H3.
What are the key properties of (4-chlorophenyl)-[5-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methanamine?
(4-chlorophenyl)-[5-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methanamine has a molecular weight of 500.39 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[5-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methanamine is sourced from PubChem (CID 23388978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).