ethane;3-(2-ethyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione

C20H27N5OS — CID 170590416

IUPACethane;3-(2-ethyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCC.CCn1nc2c(c1-c1n[nH]c(=S)n1Cc1ccc(OC)cc1)CCC2
InChIInChI=1S/C18H21N5OS.C2H6/c1-3-23-16(14-5-4-6-15(14)21-23)17-19-20-18(25)22(17)11-12-7-9-13(24-2)10-8-12;1-2/h7-10H,3-6,11H2,1-2H3,(H,20,25);1-2H3
InChIKeyYDPGSLVWHGRPIY-UHFFFAOYSA-N
MW385.54 g/mol
LogP4.40
Rot. Bonds5

About ethane;3-(2-ethyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione

ethane;3-(2-ethyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 170590416) has the molecular formula C20H27N5OS and a molecular weight of 385.54 g/mol. Its IUPAC name is ethane;3-(2-ethyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Nameethane;3-(2-ethyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID170590416
Molecular FormulaC20H27N5OS
Molecular Weight385.54 g/mol
Exact Mass385.19
IUPAC Nameethane;3-(2-ethyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCC.CCn1nc2c(c1-c1n[nH]c(=S)n1Cc1ccc(OC)cc1)CCC2
InChIInChI=1S/C18H21N5OS.C2H6/c1-3-23-16(14-5-4-6-15(14)21-23)17-19-20-18(25)22(17)11-12-7-9-13(24-2)10-8-12;1-2/h7-10H,3-6,11H2,1-2H3,(H,20,25);1-2H3
InChIKeyYDPGSLVWHGRPIY-UHFFFAOYSA-N
XLogP4.40
TPSA60.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.54
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethane;3-(2-ethyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione 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 ethane;3-(2-ethyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of ethane;3-(2-ethyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 170590416) is ethane;3-(2-ethyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for ethane;3-(2-ethyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for ethane;3-(2-ethyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione is CC.CCn1nc2c(c1-c1n[nH]c(=S)n1Cc1ccc(OC)cc1)CCC2.
What is the InChIKey of ethane;3-(2-ethyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is YDPGSLVWHGRPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS.C2H6/c1-3-23-16(14-5-4-6-15(14)21-23)17-19-20-18(25)22(17)11-12-7-9-13(24-2)10-8-12;1-2/h7-10H,3-6,11H2,1-2H3,(H,20,25);1-2H3.
What are the key properties of ethane;3-(2-ethyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
ethane;3-(2-ethyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 385.54 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(2-ethyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 170590416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).