1-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propane-2,2-diol

C24H21FN4O3S — CID 145085677

IUPAC1-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propane-2,2-diol
SMILESCC(O)(O)CSc1n[nH]c(-c2ccc(-c3ccc4c(ccn4Cc4ccc(F)cc4)c3)o2)n1
InChIInChI=1S/C24H21FN4O3S/c1-24(30,31)14-33-23-26-22(27-28-23)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/h2-12,30-31H,13-14H2,1H3,(H,26,27,28)
InChIKeyCWAIBPBJOAQAJN-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.67
Rot. Bonds7

About 1-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propane-2,2-diol

1-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propane-2,2-diol (PubChem CID 145085677) has the molecular formula C24H21FN4O3S and a molecular weight of 464.52 g/mol. Its IUPAC name is 1-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propane-2,2-diol.

Molecular Properties

Compound Name1-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propane-2,2-diol
PubChem CID145085677
Molecular FormulaC24H21FN4O3S
Molecular Weight464.52 g/mol
Exact Mass464.13
IUPAC Name1-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propane-2,2-diol
SMILESCC(O)(O)CSc1n[nH]c(-c2ccc(-c3ccc4c(ccn4Cc4ccc(F)cc4)c3)o2)n1
InChIInChI=1S/C24H21FN4O3S/c1-24(30,31)14-33-23-26-22(27-28-23)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/h2-12,30-31H,13-14H2,1H3,(H,26,27,28)
InChIKeyCWAIBPBJOAQAJN-UHFFFAOYSA-N
XLogP4.67
TPSA100.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 2125043
1-(4-Allyl-5-furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-3-carbazol-9-yl-propan-2-ol
CID 654999
2-[[(5Z)-4-(4-fluorophenyl)-5-indol-3-ylidene-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 3242421
1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2125689
[2-(1H-indol-3-yl)-2-oxoethyl] 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 16338333
2-[[5-[5-[6-(trifluoromethyl)pyridin-3-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118479862
2-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118479972
6-[5-[3-(2H-tetrazol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline
CID 118480077
2-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 123150155
2-[[5-[5-[1-[(4-fluorophenyl)methyl]-2,3-dihydroindol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 123377287
3-[[5-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol
CID 126610023
1-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610049

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propane-2,2-diol?
The IUPAC name of 1-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propane-2,2-diol (CID 145085677) is 1-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propane-2,2-diol.
What is the SMILES notation for 1-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propane-2,2-diol?
The canonical SMILES for 1-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propane-2,2-diol is CC(O)(O)CSc1n[nH]c(-c2ccc(-c3ccc4c(ccn4Cc4ccc(F)cc4)c3)o2)n1.
What is the InChIKey of 1-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propane-2,2-diol?
The InChIKey is CWAIBPBJOAQAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O3S/c1-24(30,31)14-33-23-26-22(27-28-23)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/h2-12,30-31H,13-14H2,1H3,(H,26,27,28).
What are the key properties of 1-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propane-2,2-diol?
1-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propane-2,2-diol has a molecular weight of 464.52 g/mol, XLogP of 4.67, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propane-2,2-diol is sourced from PubChem (CID 145085677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).