5-[5-(3,3-dibenzylpiperazin-1-yl)-1,2,4-triazin-3-yl]-3-methyl-2H-indazole

C29H29N7 — CID 11670098

IUPAC5-[5-(3,3-dibenzylpiperazin-1-yl)-1,2,4-triazin-3-yl]-3-methyl-2H-indazole
SMILESCc1[nH]nc2ccc(-c3nncc(N4CCNC(Cc5ccccc5)(Cc5ccccc5)C4)n3)cc12
InChIInChI=1S/C29H29N7/c1-21-25-16-24(12-13-26(25)34-33-21)28-32-27(19-31-35-28)36-15-14-30-29(20-36,17-22-8-4-2-5-9-22)18-23-10-6-3-7-11-23/h2-13,16,19,30H,14-15,17-18,20H2,1H3,(H,33,34)
InChIKeyQCPVORHHIOYUCY-UHFFFAOYSA-N
MW475.60 g/mol
LogP4.36
Rot. Bonds6

About 5-[5-(3,3-dibenzylpiperazin-1-yl)-1,2,4-triazin-3-yl]-3-methyl-2H-indazole

5-[5-(3,3-dibenzylpiperazin-1-yl)-1,2,4-triazin-3-yl]-3-methyl-2H-indazole (PubChem CID 11670098) has the molecular formula C29H29N7 and a molecular weight of 475.60 g/mol. Its IUPAC name is 5-[5-(3,3-dibenzylpiperazin-1-yl)-1,2,4-triazin-3-yl]-3-methyl-2H-indazole.

Molecular Properties

Compound Name5-[5-(3,3-dibenzylpiperazin-1-yl)-1,2,4-triazin-3-yl]-3-methyl-2H-indazole
PubChem CID11670098
Molecular FormulaC29H29N7
Molecular Weight475.60 g/mol
Exact Mass475.25
IUPAC Name5-[5-(3,3-dibenzylpiperazin-1-yl)-1,2,4-triazin-3-yl]-3-methyl-2H-indazole
SMILESCc1[nH]nc2ccc(-c3nncc(N4CCNC(Cc5ccccc5)(Cc5ccccc5)C4)n3)cc12
InChIInChI=1S/C29H29N7/c1-21-25-16-24(12-13-26(25)34-33-21)28-32-27(19-31-35-28)36-15-14-30-29(20-36,17-22-8-4-2-5-9-22)18-23-10-6-3-7-11-23/h2-13,16,19,30H,14-15,17-18,20H2,1H3,(H,33,34)
InChIKeyQCPVORHHIOYUCY-UHFFFAOYSA-N
XLogP4.36
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,3-dibenzylpiperazin-1-yl)-1,2,4-triazin-3-yl]-3-methyl-2H-indazole?
The IUPAC name of 5-[5-(3,3-dibenzylpiperazin-1-yl)-1,2,4-triazin-3-yl]-3-methyl-2H-indazole (CID 11670098) is 5-[5-(3,3-dibenzylpiperazin-1-yl)-1,2,4-triazin-3-yl]-3-methyl-2H-indazole.
What is the SMILES notation for 5-[5-(3,3-dibenzylpiperazin-1-yl)-1,2,4-triazin-3-yl]-3-methyl-2H-indazole?
The canonical SMILES for 5-[5-(3,3-dibenzylpiperazin-1-yl)-1,2,4-triazin-3-yl]-3-methyl-2H-indazole is Cc1[nH]nc2ccc(-c3nncc(N4CCNC(Cc5ccccc5)(Cc5ccccc5)C4)n3)cc12.
What is the InChIKey of 5-[5-(3,3-dibenzylpiperazin-1-yl)-1,2,4-triazin-3-yl]-3-methyl-2H-indazole?
The InChIKey is QCPVORHHIOYUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7/c1-21-25-16-24(12-13-26(25)34-33-21)28-32-27(19-31-35-28)36-15-14-30-29(20-36,17-22-8-4-2-5-9-22)18-23-10-6-3-7-11-23/h2-13,16,19,30H,14-15,17-18,20H2,1H3,(H,33,34).
What are the key properties of 5-[5-(3,3-dibenzylpiperazin-1-yl)-1,2,4-triazin-3-yl]-3-methyl-2H-indazole?
5-[5-(3,3-dibenzylpiperazin-1-yl)-1,2,4-triazin-3-yl]-3-methyl-2H-indazole has a molecular weight of 475.60 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3,3-dibenzylpiperazin-1-yl)-1,2,4-triazin-3-yl]-3-methyl-2H-indazole is sourced from PubChem (CID 11670098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).