1,2-bis[8-[(3-chlorophenyl)methoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[3-(4-methylpiperazin-1-yl)phenyl]-2-[4-(3-methylpiperazin-1-yl)phenyl]hydrazine

C48H48Cl2N12O2 — CID 68793850

IUPAC1,2-bis[8-[(3-chlorophenyl)methoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[3-(4-methylpiperazin-1-yl)phenyl]-2-[4-(3-methylpiperazin-1-yl)phenyl]hydrazine
SMILESCC1CN(c2ccc(N(c3nc4c(OCc5cccc(Cl)c5)cccn4n3)N(c3cccc(N4CCN(C)CC4)c3)c3nc4c(OCc5cccc(Cl)c5)cccn4n3)cc2)CCN1
InChIInChI=1S/C48H48Cl2N12O2/c1-34-31-58(23-20-51-34)39-16-18-40(19-17-39)61(47-52-45-43(14-6-21-59(45)54-47)63-32-35-8-3-10-37(49)28-35)62(42-13-5-12-41(30-42)57-26-24-56(2)25-27-57)48-53-46-44(15-7-22-60(46)55-48)64-33-36-9-4-11-38(50)29-36/h3-19,21-22,28-30,34,51H,20,23-27,31-33H2,1-2H3
InChIKeyDNOGUMQNWTVFRS-UHFFFAOYSA-N
MW895.90 g/mol
LogP8.68
Rot. Bonds13

About 1,2-bis[8-[(3-chlorophenyl)methoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[3-(4-methylpiperazin-1-yl)phenyl]-2-[4-(3-methylpiperazin-1-yl)phenyl]hydrazine

1,2-bis[8-[(3-chlorophenyl)methoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[3-(4-methylpiperazin-1-yl)phenyl]-2-[4-(3-methylpiperazin-1-yl)phenyl]hydrazine (PubChem CID 68793850) has the molecular formula C48H48Cl2N12O2 and a molecular weight of 895.90 g/mol. Its IUPAC name is 1,2-bis[8-[(3-chlorophenyl)methoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[3-(4-methylpiperazin-1-yl)phenyl]-2-[4-(3-methylpiperazin-1-yl)phenyl]hydrazine.

Molecular Properties

Compound Name1,2-bis[8-[(3-chlorophenyl)methoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[3-(4-methylpiperazin-1-yl)phenyl]-2-[4-(3-methylpiperazin-1-yl)phenyl]hydrazine
PubChem CID68793850
Molecular FormulaC48H48Cl2N12O2
Molecular Weight895.90 g/mol
Exact Mass894.34
IUPAC Name1,2-bis[8-[(3-chlorophenyl)methoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[3-(4-methylpiperazin-1-yl)phenyl]-2-[4-(3-methylpiperazin-1-yl)phenyl]hydrazine
SMILESCC1CN(c2ccc(N(c3nc4c(OCc5cccc(Cl)c5)cccn4n3)N(c3cccc(N4CCN(C)CC4)c3)c3nc4c(OCc5cccc(Cl)c5)cccn4n3)cc2)CCN1
InChIInChI=1S/C48H48Cl2N12O2/c1-34-31-58(23-20-51-34)39-16-18-40(19-17-39)61(47-52-45-43(14-6-21-59(45)54-47)63-32-35-8-3-10-37(49)28-35)62(42-13-5-12-41(30-42)57-26-24-56(2)25-27-57)48-53-46-44(15-7-22-60(46)55-48)64-33-36-9-4-11-38(50)29-36/h3-19,21-22,28-30,34,51H,20,23-27,31-33H2,1-2H3
InChIKeyDNOGUMQNWTVFRS-UHFFFAOYSA-N
XLogP8.68
TPSA107.07 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.90
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[(3-chlorophenyl)methoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[3-(4-methylpiperazin-1-yl)phenyl]-2-[4-(3-methylpiperazin-1-yl)phenyl]hydrazine?
The IUPAC name of 1,2-bis[8-[(3-chlorophenyl)methoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[3-(4-methylpiperazin-1-yl)phenyl]-2-[4-(3-methylpiperazin-1-yl)phenyl]hydrazine (CID 68793850) is 1,2-bis[8-[(3-chlorophenyl)methoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[3-(4-methylpiperazin-1-yl)phenyl]-2-[4-(3-methylpiperazin-1-yl)phenyl]hydrazine.
What is the SMILES notation for 1,2-bis[8-[(3-chlorophenyl)methoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[3-(4-methylpiperazin-1-yl)phenyl]-2-[4-(3-methylpiperazin-1-yl)phenyl]hydrazine?
The canonical SMILES for 1,2-bis[8-[(3-chlorophenyl)methoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[3-(4-methylpiperazin-1-yl)phenyl]-2-[4-(3-methylpiperazin-1-yl)phenyl]hydrazine is CC1CN(c2ccc(N(c3nc4c(OCc5cccc(Cl)c5)cccn4n3)N(c3cccc(N4CCN(C)CC4)c3)c3nc4c(OCc5cccc(Cl)c5)cccn4n3)cc2)CCN1.
What is the InChIKey of 1,2-bis[8-[(3-chlorophenyl)methoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[3-(4-methylpiperazin-1-yl)phenyl]-2-[4-(3-methylpiperazin-1-yl)phenyl]hydrazine?
The InChIKey is DNOGUMQNWTVFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48Cl2N12O2/c1-34-31-58(23-20-51-34)39-16-18-40(19-17-39)61(47-52-45-43(14-6-21-59(45)54-47)63-32-35-8-3-10-37(49)28-35)62(42-13-5-12-41(30-42)57-26-24-56(2)25-27-57)48-53-46-44(15-7-22-60(46)55-48)64-33-36-9-4-11-38(50)29-36/h3-19,21-22,28-30,34,51H,20,23-27,31-33H2,1-2H3.
What are the key properties of 1,2-bis[8-[(3-chlorophenyl)methoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[3-(4-methylpiperazin-1-yl)phenyl]-2-[4-(3-methylpiperazin-1-yl)phenyl]hydrazine?
1,2-bis[8-[(3-chlorophenyl)methoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[3-(4-methylpiperazin-1-yl)phenyl]-2-[4-(3-methylpiperazin-1-yl)phenyl]hydrazine has a molecular weight of 895.90 g/mol, XLogP of 8.68, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[8-[(3-chlorophenyl)methoxy]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[3-(4-methylpiperazin-1-yl)phenyl]-2-[4-(3-methylpiperazin-1-yl)phenyl]hydrazine is sourced from PubChem (CID 68793850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).