ethane;2-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methoxyethanol

C26H29FN4O3S — CID 144951271

IUPACethane;2-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methoxyethanol
SMILESCC.COC(O)CSC1N=C(c2ccc(-c3ccc4c(ccn4Cc4ccc(F)cc4)c3)o2)NN1
InChIInChI=1S/C24H23FN4O3S.C2H6/c1-31-22(30)14-33-24-26-23(27-28-24)21-9-8-20(32-21)17-4-7-19-16(12-17)10-11-29(19)13-15-2-5-18(25)6-3-15;1-2/h2-12,22,24,28,30H,13-14H2,1H3,(H,26,27);1-2H3
InChIKeyQLOHCFKDWCLEJY-UHFFFAOYSA-N
MW496.61 g/mol
LogP4.95
Rot. Bonds8

About ethane;2-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methoxyethanol

ethane;2-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methoxyethanol (PubChem CID 144951271) has the molecular formula C26H29FN4O3S and a molecular weight of 496.61 g/mol. Its IUPAC name is ethane;2-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methoxyethanol.

Molecular Properties

Compound Nameethane;2-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methoxyethanol
PubChem CID144951271
Molecular FormulaC26H29FN4O3S
Molecular Weight496.61 g/mol
Exact Mass496.19
IUPAC Nameethane;2-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methoxyethanol
SMILESCC.COC(O)CSC1N=C(c2ccc(-c3ccc4c(ccn4Cc4ccc(F)cc4)c3)o2)NN1
InChIInChI=1S/C24H23FN4O3S.C2H6/c1-31-22(30)14-33-24-26-23(27-28-24)21-9-8-20(32-21)17-4-7-19-16(12-17)10-11-29(19)13-15-2-5-18(25)6-3-15;1-2/h2-12,22,24,28,30H,13-14H2,1H3,(H,26,27);1-2H3
InChIKeyQLOHCFKDWCLEJY-UHFFFAOYSA-N
XLogP4.95
TPSA83.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethane;2-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methoxyethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methoxyethanol?
The IUPAC name of ethane;2-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methoxyethanol (CID 144951271) is ethane;2-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methoxyethanol.
What is the SMILES notation for ethane;2-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methoxyethanol?
The canonical SMILES for ethane;2-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methoxyethanol is CC.COC(O)CSC1N=C(c2ccc(-c3ccc4c(ccn4Cc4ccc(F)cc4)c3)o2)NN1.
What is the InChIKey of ethane;2-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methoxyethanol?
The InChIKey is QLOHCFKDWCLEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O3S.C2H6/c1-31-22(30)14-33-24-26-23(27-28-24)21-9-8-20(32-21)17-4-7-19-16(12-17)10-11-29(19)13-15-2-5-18(25)6-3-15;1-2/h2-12,22,24,28,30H,13-14H2,1H3,(H,26,27);1-2H3.
What are the key properties of ethane;2-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methoxyethanol?
ethane;2-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methoxyethanol has a molecular weight of 496.61 g/mol, XLogP of 4.95, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methoxyethanol is sourced from PubChem (CID 144951271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).