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

C23H25N7 — CID 11639917

IUPAC5-[5-[(3S)-3-benzyl-4-methylpiperazin-1-yl]-1,2,4-triazin-3-yl]-3-methyl-2H-indazole
SMILESCc1[nH]nc2ccc(-c3nncc(N4CCN(C)[C@@H](Cc5ccccc5)C4)n3)cc12
InChIInChI=1S/C23H25N7/c1-16-20-13-18(8-9-21(20)27-26-16)23-25-22(14-24-28-23)30-11-10-29(2)19(15-30)12-17-6-4-3-5-7-17/h3-9,13-14,19H,10-12,15H2,1-2H3,(H,26,27)/t19-/m0/s1
InChIKeyALAWXROMGVLPSA-IBGZPJMESA-N
MW399.50 g/mol
LogP3.09
Rot. Bonds4

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

5-[5-[(3S)-3-benzyl-4-methylpiperazin-1-yl]-1,2,4-triazin-3-yl]-3-methyl-2H-indazole (PubChem CID 11639917) has the molecular formula C23H25N7 and a molecular weight of 399.50 g/mol. Its IUPAC name is 5-[5-[(3S)-3-benzyl-4-methylpiperazin-1-yl]-1,2,4-triazin-3-yl]-3-methyl-2H-indazole.

Molecular Properties

Compound Name5-[5-[(3S)-3-benzyl-4-methylpiperazin-1-yl]-1,2,4-triazin-3-yl]-3-methyl-2H-indazole
PubChem CID11639917
Molecular FormulaC23H25N7
Molecular Weight399.50 g/mol
Exact Mass399.22
IUPAC Name5-[5-[(3S)-3-benzyl-4-methylpiperazin-1-yl]-1,2,4-triazin-3-yl]-3-methyl-2H-indazole
SMILESCc1[nH]nc2ccc(-c3nncc(N4CCN(C)[C@@H](Cc5ccccc5)C4)n3)cc12
InChIInChI=1S/C23H25N7/c1-16-20-13-18(8-9-21(20)27-26-16)23-25-22(14-24-28-23)30-11-10-29(2)19(15-30)12-17-6-4-3-5-7-17/h3-9,13-14,19H,10-12,15H2,1-2H3,(H,26,27)/t19-/m0/s1
InChIKeyALAWXROMGVLPSA-IBGZPJMESA-N
XLogP3.09
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3S)-3-benzyl-4-methylpiperazin-1-yl]-1,2,4-triazin-3-yl]-3-methyl-2H-indazole?
The IUPAC name of 5-[5-[(3S)-3-benzyl-4-methylpiperazin-1-yl]-1,2,4-triazin-3-yl]-3-methyl-2H-indazole (CID 11639917) is 5-[5-[(3S)-3-benzyl-4-methylpiperazin-1-yl]-1,2,4-triazin-3-yl]-3-methyl-2H-indazole.
What is the SMILES notation for 5-[5-[(3S)-3-benzyl-4-methylpiperazin-1-yl]-1,2,4-triazin-3-yl]-3-methyl-2H-indazole?
The canonical SMILES for 5-[5-[(3S)-3-benzyl-4-methylpiperazin-1-yl]-1,2,4-triazin-3-yl]-3-methyl-2H-indazole is Cc1[nH]nc2ccc(-c3nncc(N4CCN(C)[C@@H](Cc5ccccc5)C4)n3)cc12.
What is the InChIKey of 5-[5-[(3S)-3-benzyl-4-methylpiperazin-1-yl]-1,2,4-triazin-3-yl]-3-methyl-2H-indazole?
The InChIKey is ALAWXROMGVLPSA-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25N7/c1-16-20-13-18(8-9-21(20)27-26-16)23-25-22(14-24-28-23)30-11-10-29(2)19(15-30)12-17-6-4-3-5-7-17/h3-9,13-14,19H,10-12,15H2,1-2H3,(H,26,27)/t19-/m0/s1.
What are the key properties of 5-[5-[(3S)-3-benzyl-4-methylpiperazin-1-yl]-1,2,4-triazin-3-yl]-3-methyl-2H-indazole?
5-[5-[(3S)-3-benzyl-4-methylpiperazin-1-yl]-1,2,4-triazin-3-yl]-3-methyl-2H-indazole has a molecular weight of 399.50 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3S)-3-benzyl-4-methylpiperazin-1-yl]-1,2,4-triazin-3-yl]-3-methyl-2H-indazole is sourced from PubChem (CID 11639917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).