1,2-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(1,3,5-trimethylpyrazol-4-yl)hydrazine

C38H38N12O4S2 — CID 68792318

IUPAC1,2-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(1,3,5-trimethylpyrazol-4-yl)hydrazine
SMILESCc1nn(C)c(C)c1N(c1nc2c(-c3ccc(S(C)(=O)=O)cc3)cccn2n1)N(c1nc2c(-c3ccc(S(C)(=O)=O)cc3)cccn2n1)c1c(C)nn(C)c1C
InChIInChI=1S/C38H38N12O4S2/c1-23-33(25(3)45(5)41-23)49(37-39-35-31(11-9-21-47(35)43-37)27-13-17-29(18-14-27)55(7,51)52)50(34-24(2)42-46(6)26(34)4)38-40-36-32(12-10-22-48(36)44-38)28-15-19-30(20-16-28)56(8,53)54/h9-22H,1-8H3
InChIKeyCQVUCHQJYIYXES-UHFFFAOYSA-N
MW790.94 g/mol
LogP5.51
Rot. Bonds9

About 1,2-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(1,3,5-trimethylpyrazol-4-yl)hydrazine

1,2-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(1,3,5-trimethylpyrazol-4-yl)hydrazine (PubChem CID 68792318) has the molecular formula C38H38N12O4S2 and a molecular weight of 790.94 g/mol. Its IUPAC name is 1,2-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(1,3,5-trimethylpyrazol-4-yl)hydrazine.

Molecular Properties

Compound Name1,2-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(1,3,5-trimethylpyrazol-4-yl)hydrazine
PubChem CID68792318
Molecular FormulaC38H38N12O4S2
Molecular Weight790.94 g/mol
Exact Mass790.26
IUPAC Name1,2-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(1,3,5-trimethylpyrazol-4-yl)hydrazine
SMILESCc1nn(C)c(C)c1N(c1nc2c(-c3ccc(S(C)(=O)=O)cc3)cccn2n1)N(c1nc2c(-c3ccc(S(C)(=O)=O)cc3)cccn2n1)c1c(C)nn(C)c1C
InChIInChI=1S/C38H38N12O4S2/c1-23-33(25(3)45(5)41-23)49(37-39-35-31(11-9-21-47(35)43-37)27-13-17-29(18-14-27)55(7,51)52)50(34-24(2)42-46(6)26(34)4)38-40-36-32(12-10-22-48(36)44-38)28-15-19-30(20-16-28)56(8,53)54/h9-22H,1-8H3
InChIKeyCQVUCHQJYIYXES-UHFFFAOYSA-N
XLogP5.51
TPSA170.78 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.94
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(1,3,5-trimethylpyrazol-4-yl)hydrazine?
The IUPAC name of 1,2-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(1,3,5-trimethylpyrazol-4-yl)hydrazine (CID 68792318) is 1,2-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(1,3,5-trimethylpyrazol-4-yl)hydrazine.
What is the SMILES notation for 1,2-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(1,3,5-trimethylpyrazol-4-yl)hydrazine?
The canonical SMILES for 1,2-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(1,3,5-trimethylpyrazol-4-yl)hydrazine is Cc1nn(C)c(C)c1N(c1nc2c(-c3ccc(S(C)(=O)=O)cc3)cccn2n1)N(c1nc2c(-c3ccc(S(C)(=O)=O)cc3)cccn2n1)c1c(C)nn(C)c1C.
What is the InChIKey of 1,2-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(1,3,5-trimethylpyrazol-4-yl)hydrazine?
The InChIKey is CQVUCHQJYIYXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N12O4S2/c1-23-33(25(3)45(5)41-23)49(37-39-35-31(11-9-21-47(35)43-37)27-13-17-29(18-14-27)55(7,51)52)50(34-24(2)42-46(6)26(34)4)38-40-36-32(12-10-22-48(36)44-38)28-15-19-30(20-16-28)56(8,53)54/h9-22H,1-8H3.
What are the key properties of 1,2-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(1,3,5-trimethylpyrazol-4-yl)hydrazine?
1,2-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(1,3,5-trimethylpyrazol-4-yl)hydrazine has a molecular weight of 790.94 g/mol, XLogP of 5.51, 9 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(1,3,5-trimethylpyrazol-4-yl)hydrazine is sourced from PubChem (CID 68792318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).