1,2-bis[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-bis(4-methylphenyl)ethane-1,2-diol

C40H30Cl2N6O2 — CID 69205278

IUPAC1,2-bis[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-bis(4-methylphenyl)ethane-1,2-diol
SMILESCc1ccc(C(O)(c2ccc3nnc(-c4ccccc4Cl)n3c2)C(O)(c2ccc(C)cc2)c2ccc3nnc(-c4ccccc4Cl)n3c2)cc1
InChIInChI=1S/C40H30Cl2N6O2/c1-25-11-15-27(16-12-25)39(49,29-19-21-35-43-45-37(47(35)23-29)31-7-3-5-9-33(31)41)40(50,28-17-13-26(2)14-18-28)30-20-22-36-44-46-38(48(36)24-30)32-8-4-6-10-34(32)42/h3-24,49-50H,1-2H3
InChIKeyFWFSQSAIZYDKSO-UHFFFAOYSA-N
MW697.63 g/mol
LogP8.20
Rot. Bonds7

About 1,2-bis[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-bis(4-methylphenyl)ethane-1,2-diol

1,2-bis[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-bis(4-methylphenyl)ethane-1,2-diol (PubChem CID 69205278) has the molecular formula C40H30Cl2N6O2 and a molecular weight of 697.63 g/mol. Its IUPAC name is 1,2-bis[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-bis(4-methylphenyl)ethane-1,2-diol.

Molecular Properties

Compound Name1,2-bis[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-bis(4-methylphenyl)ethane-1,2-diol
PubChem CID69205278
Molecular FormulaC40H30Cl2N6O2
Molecular Weight697.63 g/mol
Exact Mass696.18
IUPAC Name1,2-bis[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-bis(4-methylphenyl)ethane-1,2-diol
SMILESCc1ccc(C(O)(c2ccc3nnc(-c4ccccc4Cl)n3c2)C(O)(c2ccc(C)cc2)c2ccc3nnc(-c4ccccc4Cl)n3c2)cc1
InChIInChI=1S/C40H30Cl2N6O2/c1-25-11-15-27(16-12-25)39(49,29-19-21-35-43-45-37(47(35)23-29)31-7-3-5-9-33(31)41)40(50,28-17-13-26(2)14-18-28)30-20-22-36-44-46-38(48(36)24-30)32-8-4-6-10-34(32)42/h3-24,49-50H,1-2H3
InChIKeyFWFSQSAIZYDKSO-UHFFFAOYSA-N
XLogP8.20
TPSA100.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.63
LogP ≤ 58.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-bis(4-methylphenyl)ethane-1,2-diol?
The IUPAC name of 1,2-bis[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-bis(4-methylphenyl)ethane-1,2-diol (CID 69205278) is 1,2-bis[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-bis(4-methylphenyl)ethane-1,2-diol.
What is the SMILES notation for 1,2-bis[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-bis(4-methylphenyl)ethane-1,2-diol?
The canonical SMILES for 1,2-bis[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-bis(4-methylphenyl)ethane-1,2-diol is Cc1ccc(C(O)(c2ccc3nnc(-c4ccccc4Cl)n3c2)C(O)(c2ccc(C)cc2)c2ccc3nnc(-c4ccccc4Cl)n3c2)cc1.
What is the InChIKey of 1,2-bis[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-bis(4-methylphenyl)ethane-1,2-diol?
The InChIKey is FWFSQSAIZYDKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30Cl2N6O2/c1-25-11-15-27(16-12-25)39(49,29-19-21-35-43-45-37(47(35)23-29)31-7-3-5-9-33(31)41)40(50,28-17-13-26(2)14-18-28)30-20-22-36-44-46-38(48(36)24-30)32-8-4-6-10-34(32)42/h3-24,49-50H,1-2H3.
What are the key properties of 1,2-bis[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-bis(4-methylphenyl)ethane-1,2-diol?
1,2-bis[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-bis(4-methylphenyl)ethane-1,2-diol has a molecular weight of 697.63 g/mol, XLogP of 8.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-bis(4-methylphenyl)ethane-1,2-diol is sourced from PubChem (CID 69205278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).