3-[5-[(4-cyano-2-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide

C18H16FN5O2S — CID 43046121

IUPAC3-[5-[(4-cyano-2-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
SMILESN#Cc1ccc(CSc2nnc(CCC(N)=O)n2Cc2ccco2)c(F)c1
InChIInChI=1S/C18H16FN5O2S/c19-15-8-12(9-20)3-4-13(15)11-27-18-23-22-17(6-5-16(21)25)24(18)10-14-2-1-7-26-14/h1-4,7-8H,5-6,10-11H2,(H2,21,25)
InChIKeyFPMLGURVPSJFKL-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.64
Rot. Bonds8

About 3-[5-[(4-cyano-2-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide

3-[5-[(4-cyano-2-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide (PubChem CID 43046121) has the molecular formula C18H16FN5O2S and a molecular weight of 385.42 g/mol. Its IUPAC name is 3-[5-[(4-cyano-2-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[5-[(4-cyano-2-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
PubChem CID43046121
Molecular FormulaC18H16FN5O2S
Molecular Weight385.42 g/mol
Exact Mass385.10
IUPAC Name3-[5-[(4-cyano-2-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
SMILESN#Cc1ccc(CSc2nnc(CCC(N)=O)n2Cc2ccco2)c(F)c1
InChIInChI=1S/C18H16FN5O2S/c19-15-8-12(9-20)3-4-13(15)11-27-18-23-22-17(6-5-16(21)25)24(18)10-14-2-1-7-26-14/h1-4,7-8H,5-6,10-11H2,(H2,21,25)
InChIKeyFPMLGURVPSJFKL-UHFFFAOYSA-N
XLogP2.64
TPSA110.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 43056622
3-[5-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 55516677
3-[5-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 30284259
3-[5-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 31045290
3-[5-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 43046111
3-[4-(furan-2-ylmethyl)-5-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-1,2,4-triazol-3-yl]propanamide
CID 47774067
3-[4-(furan-2-ylmethyl)-5-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]propanamide
CID 46510869
3-[4-(furan-2-ylmethyl)-5-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]propanamide
CID 46510785
3-[4-(furan-2-ylmethyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 31045138
3-[5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 55540737
3-[4-(furan-2-ylmethyl)-5-[(1R)-1-phenylpropyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 52512859
3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 30284166

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-cyano-2-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[5-[(4-cyano-2-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide (CID 43046121) is 3-[5-[(4-cyano-2-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[5-[(4-cyano-2-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[5-[(4-cyano-2-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide is N#Cc1ccc(CSc2nnc(CCC(N)=O)n2Cc2ccco2)c(F)c1.
What is the InChIKey of 3-[5-[(4-cyano-2-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?
The InChIKey is FPMLGURVPSJFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O2S/c19-15-8-12(9-20)3-4-13(15)11-27-18-23-22-17(6-5-16(21)25)24(18)10-14-2-1-7-26-14/h1-4,7-8H,5-6,10-11H2,(H2,21,25).
What are the key properties of 3-[5-[(4-cyano-2-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?
3-[5-[(4-cyano-2-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide has a molecular weight of 385.42 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-cyano-2-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 43046121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).