3-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide

C26H20FN5O2S — CID 83278313

IUPAC3-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
SMILESO=C(NCc1ccco1)c1cccc(CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C26H20FN5O2S/c27-21-6-8-22(9-7-21)32-24(19-10-12-28-13-11-19)30-31-26(32)35-17-18-3-1-4-20(15-18)25(33)29-16-23-5-2-14-34-23/h1-15H,16-17H2,(H,29,33)
InChIKeyUCVGXMPGEZNCPI-UHFFFAOYSA-N
MW485.54 g/mol
LogP5.28
Rot. Bonds8

About 3-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide

3-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide (PubChem CID 83278313) has the molecular formula C26H20FN5O2S and a molecular weight of 485.54 g/mol. Its IUPAC name is 3-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
PubChem CID83278313
Molecular FormulaC26H20FN5O2S
Molecular Weight485.54 g/mol
Exact Mass485.13
IUPAC Name3-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
SMILESO=C(NCc1ccco1)c1cccc(CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C26H20FN5O2S/c27-21-6-8-22(9-7-21)32-24(19-10-12-28-13-11-19)30-31-26(32)35-17-18-3-1-4-20(15-18)25(33)29-16-23-5-2-14-34-23/h1-15H,16-17H2,(H,29,33)
InChIKeyUCVGXMPGEZNCPI-UHFFFAOYSA-N
XLogP5.28
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 83278312
3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 60529425
N-[(4-fluorophenyl)methyl]-3-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 90488219
N-(furan-2-ylmethyl)-3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 60529299
N-[(4-fluorophenyl)methyl]-3-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83277165
3-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 91634505
4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 24718336
N-[[4-(4-fluorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 42438809
N-(furan-2-ylmethyl)-3-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83277590
3-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 55874778
N-(furan-2-ylmethylcarbamoyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2623095
3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 55874772

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide?
The IUPAC name of 3-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide (CID 83278313) is 3-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide?
The canonical SMILES for 3-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide is O=C(NCc1ccco1)c1cccc(CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)c1.
What is the InChIKey of 3-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide?
The InChIKey is UCVGXMPGEZNCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN5O2S/c27-21-6-8-22(9-7-21)32-24(19-10-12-28-13-11-19)30-31-26(32)35-17-18-3-1-4-20(15-18)25(33)29-16-23-5-2-14-34-23/h1-15H,16-17H2,(H,29,33).
What are the key properties of 3-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide?
3-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide has a molecular weight of 485.54 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 83278313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).