5-[2-[(1-benzyltriazol-4-yl)methoxy]-3-methoxyphenyl]-2-cyclohexyl-8,8-dimethyl-7,9-dihydro-5H-[1,2,4]triazolo[1,2-a]indazole-1,3,6-trione

C34H38N6O5 — CID 132527882

IUPAC5-[2-[(1-benzyltriazol-4-yl)methoxy]-3-methoxyphenyl]-2-cyclohexyl-8,8-dimethyl-7,9-dihydro-5H-[1,2,4]triazolo[1,2-a]indazole-1,3,6-trione
SMILESCOc1cccc(C2C3=C(CC(C)(C)CC3=O)n3c(=O)n(C4CCCCC4)c(=O)n32)c1OCc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C34H38N6O5/c1-34(2)17-26-29(27(41)18-34)30(40-33(43)38(32(42)39(26)40)24-13-8-5-9-14-24)25-15-10-16-28(44-3)31(25)45-21-23-20-37(36-35-23)19-22-11-6-4-7-12-22/h4,6-7,10-12,15-16,20,24,30H,5,8-9,13-14,17-19,21H2,1-3H3
InChIKeyGJLUNXBVSNNTCP-UHFFFAOYSA-N
MW610.72 g/mol
LogP4.75
Rot. Bonds8

About 5-[2-[(1-benzyltriazol-4-yl)methoxy]-3-methoxyphenyl]-2-cyclohexyl-8,8-dimethyl-7,9-dihydro-5H-[1,2,4]triazolo[1,2-a]indazole-1,3,6-trione

5-[2-[(1-benzyltriazol-4-yl)methoxy]-3-methoxyphenyl]-2-cyclohexyl-8,8-dimethyl-7,9-dihydro-5H-[1,2,4]triazolo[1,2-a]indazole-1,3,6-trione (PubChem CID 132527882) has the molecular formula C34H38N6O5 and a molecular weight of 610.72 g/mol. Its IUPAC name is 5-[2-[(1-benzyltriazol-4-yl)methoxy]-3-methoxyphenyl]-2-cyclohexyl-8,8-dimethyl-7,9-dihydro-5H-[1,2,4]triazolo[1,2-a]indazole-1,3,6-trione.

Molecular Properties

Compound Name5-[2-[(1-benzyltriazol-4-yl)methoxy]-3-methoxyphenyl]-2-cyclohexyl-8,8-dimethyl-7,9-dihydro-5H-[1,2,4]triazolo[1,2-a]indazole-1,3,6-trione
PubChem CID132527882
Molecular FormulaC34H38N6O5
Molecular Weight610.72 g/mol
Exact Mass610.29
IUPAC Name5-[2-[(1-benzyltriazol-4-yl)methoxy]-3-methoxyphenyl]-2-cyclohexyl-8,8-dimethyl-7,9-dihydro-5H-[1,2,4]triazolo[1,2-a]indazole-1,3,6-trione
SMILESCOc1cccc(C2C3=C(CC(C)(C)CC3=O)n3c(=O)n(C4CCCCC4)c(=O)n32)c1OCc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C34H38N6O5/c1-34(2)17-26-29(27(41)18-34)30(40-33(43)38(32(42)39(26)40)24-13-8-5-9-14-24)25-15-10-16-28(44-3)31(25)45-21-23-20-37(36-35-23)19-22-11-6-4-7-12-22/h4,6-7,10-12,15-16,20,24,30H,5,8-9,13-14,17-19,21H2,1-3H3
InChIKeyGJLUNXBVSNNTCP-UHFFFAOYSA-N
XLogP4.75
TPSA115.17 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.72
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 5-[2-[(1-benzyltriazol-4-yl)methoxy]-3-methoxyphenyl]-2-cyclohexyl-8,8-dimethyl-7,9-dihydro-5H-[1,2,4]triazolo[1,2-a]indazole-1,3,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1-benzyltriazol-4-yl)methoxy]-3-methoxyphenyl]-2-cyclohexyl-8,8-dimethyl-7,9-dihydro-5H-[1,2,4]triazolo[1,2-a]indazole-1,3,6-trione?
The IUPAC name of 5-[2-[(1-benzyltriazol-4-yl)methoxy]-3-methoxyphenyl]-2-cyclohexyl-8,8-dimethyl-7,9-dihydro-5H-[1,2,4]triazolo[1,2-a]indazole-1,3,6-trione (CID 132527882) is 5-[2-[(1-benzyltriazol-4-yl)methoxy]-3-methoxyphenyl]-2-cyclohexyl-8,8-dimethyl-7,9-dihydro-5H-[1,2,4]triazolo[1,2-a]indazole-1,3,6-trione.
What is the SMILES notation for 5-[2-[(1-benzyltriazol-4-yl)methoxy]-3-methoxyphenyl]-2-cyclohexyl-8,8-dimethyl-7,9-dihydro-5H-[1,2,4]triazolo[1,2-a]indazole-1,3,6-trione?
The canonical SMILES for 5-[2-[(1-benzyltriazol-4-yl)methoxy]-3-methoxyphenyl]-2-cyclohexyl-8,8-dimethyl-7,9-dihydro-5H-[1,2,4]triazolo[1,2-a]indazole-1,3,6-trione is COc1cccc(C2C3=C(CC(C)(C)CC3=O)n3c(=O)n(C4CCCCC4)c(=O)n32)c1OCc1cn(Cc2ccccc2)nn1.
What is the InChIKey of 5-[2-[(1-benzyltriazol-4-yl)methoxy]-3-methoxyphenyl]-2-cyclohexyl-8,8-dimethyl-7,9-dihydro-5H-[1,2,4]triazolo[1,2-a]indazole-1,3,6-trione?
The InChIKey is GJLUNXBVSNNTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O5/c1-34(2)17-26-29(27(41)18-34)30(40-33(43)38(32(42)39(26)40)24-13-8-5-9-14-24)25-15-10-16-28(44-3)31(25)45-21-23-20-37(36-35-23)19-22-11-6-4-7-12-22/h4,6-7,10-12,15-16,20,24,30H,5,8-9,13-14,17-19,21H2,1-3H3.
What are the key properties of 5-[2-[(1-benzyltriazol-4-yl)methoxy]-3-methoxyphenyl]-2-cyclohexyl-8,8-dimethyl-7,9-dihydro-5H-[1,2,4]triazolo[1,2-a]indazole-1,3,6-trione?
5-[2-[(1-benzyltriazol-4-yl)methoxy]-3-methoxyphenyl]-2-cyclohexyl-8,8-dimethyl-7,9-dihydro-5H-[1,2,4]triazolo[1,2-a]indazole-1,3,6-trione has a molecular weight of 610.72 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1-benzyltriazol-4-yl)methoxy]-3-methoxyphenyl]-2-cyclohexyl-8,8-dimethyl-7,9-dihydro-5H-[1,2,4]triazolo[1,2-a]indazole-1,3,6-trione is sourced from PubChem (CID 132527882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).