1-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

C26H27N5O3S — CID 15944794

IUPAC1-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESCOc1ccc(/C=C2\CCCC3C2=NN(C(=O)CSc2ncn[nH]2)C3c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H27N5O3S/c1-33-20-10-6-17(7-11-20)14-19-4-3-5-22-24(19)30-31(23(32)15-35-26-27-16-28-29-26)25(22)18-8-12-21(34-2)13-9-18/h6-14,16,22,25H,3-5,15H2,1-2H3,(H,27,28,29)/b19-14+
InChIKeyGJNXCRYDTJDWJC-XMHGGMMESA-N
MW489.60 g/mol
LogP4.74
Rot. Bonds7

About 1-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

1-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (PubChem CID 15944794) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is 1-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
PubChem CID15944794
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC Name1-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESCOc1ccc(/C=C2\CCCC3C2=NN(C(=O)CSc2ncn[nH]2)C3c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H27N5O3S/c1-33-20-10-6-17(7-11-20)14-19-4-3-5-22-24(19)30-31(23(32)15-35-26-27-16-28-29-26)25(22)18-8-12-21(34-2)13-9-18/h6-14,16,22,25H,3-5,15H2,1-2H3,(H,27,28,29)/b19-14+
InChIKeyGJNXCRYDTJDWJC-XMHGGMMESA-N
XLogP4.74
TPSA92.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone 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 1-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The IUPAC name of 1-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (CID 15944794) is 1-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 1-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is COc1ccc(/C=C2\CCCC3C2=NN(C(=O)CSc2ncn[nH]2)C3c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The InChIKey is GJNXCRYDTJDWJC-XMHGGMMESA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-33-20-10-6-17(7-11-20)14-19-4-3-5-22-24(19)30-31(23(32)15-35-26-27-16-28-29-26)25(22)18-8-12-21(34-2)13-9-18/h6-14,16,22,25H,3-5,15H2,1-2H3,(H,27,28,29)/b19-14+.
What are the key properties of 1-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
1-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone has a molecular weight of 489.60 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 15944794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).