5-[5-[(3S)-3-benzylpiperazin-1-yl]-6-chloro-1,2,4-triazin-3-yl]-3-methyl-2H-indazole

C22H22ClN7 — CID 11553539

IUPAC5-[5-[(3S)-3-benzylpiperazin-1-yl]-6-chloro-1,2,4-triazin-3-yl]-3-methyl-2H-indazole
SMILESCc1[nH]nc2ccc(-c3nnc(Cl)c(N4CCN[C@@H](Cc5ccccc5)C4)n3)cc12
InChIInChI=1S/C22H22ClN7/c1-14-18-12-16(7-8-19(18)27-26-14)21-25-22(20(23)28-29-21)30-10-9-24-17(13-30)11-15-5-3-2-4-6-15/h2-8,12,17,24H,9-11,13H2,1H3,(H,26,27)/t17-/m0/s1
InChIKeyQJYQRXWICYAYQD-KRWDZBQOSA-N
MW419.92 g/mol
LogP3.40
Rot. Bonds4

About 5-[5-[(3S)-3-benzylpiperazin-1-yl]-6-chloro-1,2,4-triazin-3-yl]-3-methyl-2H-indazole

5-[5-[(3S)-3-benzylpiperazin-1-yl]-6-chloro-1,2,4-triazin-3-yl]-3-methyl-2H-indazole (PubChem CID 11553539) has the molecular formula C22H22ClN7 and a molecular weight of 419.92 g/mol. Its IUPAC name is 5-[5-[(3S)-3-benzylpiperazin-1-yl]-6-chloro-1,2,4-triazin-3-yl]-3-methyl-2H-indazole.

Molecular Properties

Compound Name5-[5-[(3S)-3-benzylpiperazin-1-yl]-6-chloro-1,2,4-triazin-3-yl]-3-methyl-2H-indazole
PubChem CID11553539
Molecular FormulaC22H22ClN7
Molecular Weight419.92 g/mol
Exact Mass419.16
IUPAC Name5-[5-[(3S)-3-benzylpiperazin-1-yl]-6-chloro-1,2,4-triazin-3-yl]-3-methyl-2H-indazole
SMILESCc1[nH]nc2ccc(-c3nnc(Cl)c(N4CCN[C@@H](Cc5ccccc5)C4)n3)cc12
InChIInChI=1S/C22H22ClN7/c1-14-18-12-16(7-8-19(18)27-26-14)21-25-22(20(23)28-29-21)30-10-9-24-17(13-30)11-15-5-3-2-4-6-15/h2-8,12,17,24H,9-11,13H2,1H3,(H,26,27)/t17-/m0/s1
InChIKeyQJYQRXWICYAYQD-KRWDZBQOSA-N
XLogP3.40
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.92
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[5-[(3S)-3-benzylpiperazin-1-yl]-6-chloro-1,2,4-triazin-3-yl]-3-methyl-2H-indazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3S)-3-benzylpiperazin-1-yl]-6-chloro-1,2,4-triazin-3-yl]-3-methyl-2H-indazole?
The IUPAC name of 5-[5-[(3S)-3-benzylpiperazin-1-yl]-6-chloro-1,2,4-triazin-3-yl]-3-methyl-2H-indazole (CID 11553539) is 5-[5-[(3S)-3-benzylpiperazin-1-yl]-6-chloro-1,2,4-triazin-3-yl]-3-methyl-2H-indazole.
What is the SMILES notation for 5-[5-[(3S)-3-benzylpiperazin-1-yl]-6-chloro-1,2,4-triazin-3-yl]-3-methyl-2H-indazole?
The canonical SMILES for 5-[5-[(3S)-3-benzylpiperazin-1-yl]-6-chloro-1,2,4-triazin-3-yl]-3-methyl-2H-indazole is Cc1[nH]nc2ccc(-c3nnc(Cl)c(N4CCN[C@@H](Cc5ccccc5)C4)n3)cc12.
What is the InChIKey of 5-[5-[(3S)-3-benzylpiperazin-1-yl]-6-chloro-1,2,4-triazin-3-yl]-3-methyl-2H-indazole?
The InChIKey is QJYQRXWICYAYQD-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22ClN7/c1-14-18-12-16(7-8-19(18)27-26-14)21-25-22(20(23)28-29-21)30-10-9-24-17(13-30)11-15-5-3-2-4-6-15/h2-8,12,17,24H,9-11,13H2,1H3,(H,26,27)/t17-/m0/s1.
What are the key properties of 5-[5-[(3S)-3-benzylpiperazin-1-yl]-6-chloro-1,2,4-triazin-3-yl]-3-methyl-2H-indazole?
5-[5-[(3S)-3-benzylpiperazin-1-yl]-6-chloro-1,2,4-triazin-3-yl]-3-methyl-2H-indazole has a molecular weight of 419.92 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3S)-3-benzylpiperazin-1-yl]-6-chloro-1,2,4-triazin-3-yl]-3-methyl-2H-indazole is sourced from PubChem (CID 11553539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).