[5-(3-chlorophenyl)-4-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methanol

C28H21Cl2N5O — CID 70018400

IUPAC[5-(3-chlorophenyl)-4-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methanol
SMILESCc1nnc2c(-c3ccc(Cl)cc3)c(-c3cccc(Cl)c3)c3cc(C(O)c4cncn4C)ccc3n12
InChIInChI=1S/C28H21Cl2N5O/c1-16-32-33-28-26(17-6-9-20(29)10-7-17)25(18-4-3-5-21(30)12-18)22-13-19(8-11-23(22)35(16)28)27(36)24-14-31-15-34(24)2/h3-15,27,36H,1-2H3
InChIKeyAKAOQTRWGXBKGK-UHFFFAOYSA-N
MW514.42 g/mol
LogP6.65
Rot. Bonds4

About [5-(3-chlorophenyl)-4-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methanol

[5-(3-chlorophenyl)-4-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methanol (PubChem CID 70018400) has the molecular formula C28H21Cl2N5O and a molecular weight of 514.42 g/mol. Its IUPAC name is [5-(3-chlorophenyl)-4-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methanol.

Molecular Properties

Compound Name[5-(3-chlorophenyl)-4-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methanol
PubChem CID70018400
Molecular FormulaC28H21Cl2N5O
Molecular Weight514.42 g/mol
Exact Mass513.11
IUPAC Name[5-(3-chlorophenyl)-4-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methanol
SMILESCc1nnc2c(-c3ccc(Cl)cc3)c(-c3cccc(Cl)c3)c3cc(C(O)c4cncn4C)ccc3n12
InChIInChI=1S/C28H21Cl2N5O/c1-16-32-33-28-26(17-6-9-20(29)10-7-17)25(18-4-3-5-21(30)12-18)22-13-19(8-11-23(22)35(16)28)27(36)24-14-31-15-34(24)2/h3-15,27,36H,1-2H3
InChIKeyAKAOQTRWGXBKGK-UHFFFAOYSA-N
XLogP6.65
TPSA68.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.42
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(3-chlorophenyl)-4-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methanol?
The IUPAC name of [5-(3-chlorophenyl)-4-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methanol (CID 70018400) is [5-(3-chlorophenyl)-4-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methanol.
What is the SMILES notation for [5-(3-chlorophenyl)-4-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methanol?
The canonical SMILES for [5-(3-chlorophenyl)-4-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methanol is Cc1nnc2c(-c3ccc(Cl)cc3)c(-c3cccc(Cl)c3)c3cc(C(O)c4cncn4C)ccc3n12.
What is the InChIKey of [5-(3-chlorophenyl)-4-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methanol?
The InChIKey is AKAOQTRWGXBKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2N5O/c1-16-32-33-28-26(17-6-9-20(29)10-7-17)25(18-4-3-5-21(30)12-18)22-13-19(8-11-23(22)35(16)28)27(36)24-14-31-15-34(24)2/h3-15,27,36H,1-2H3.
What are the key properties of [5-(3-chlorophenyl)-4-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methanol?
[5-(3-chlorophenyl)-4-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methanol has a molecular weight of 514.42 g/mol, XLogP of 6.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chlorophenyl)-4-(4-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methanol is sourced from PubChem (CID 70018400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).