3-(3-fluorophenyl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperazin-2-one

C18H18FN5O2S — CID 131897832

IUPAC3-(3-fluorophenyl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperazin-2-one
SMILESCn1cnnc1Sc1ccc(CN2CCNC(=O)C2c2cccc(F)c2)o1
InChIInChI=1S/C18H18FN5O2S/c1-23-11-21-22-18(23)27-15-6-5-14(26-15)10-24-8-7-20-17(25)16(24)12-3-2-4-13(19)9-12/h2-6,9,11,16H,7-8,10H2,1H3,(H,20,25)
InChIKeyXGMYPEGJSFQHRD-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.37
Rot. Bonds5

About 3-(3-fluorophenyl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperazin-2-one

3-(3-fluorophenyl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperazin-2-one (PubChem CID 131897832) has the molecular formula C18H18FN5O2S and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperazin-2-one
PubChem CID131897832
Molecular FormulaC18H18FN5O2S
Molecular Weight387.44 g/mol
Exact Mass387.12
IUPAC Name3-(3-fluorophenyl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperazin-2-one
SMILESCn1cnnc1Sc1ccc(CN2CCNC(=O)C2c2cccc(F)c2)o1
InChIInChI=1S/C18H18FN5O2S/c1-23-11-21-22-18(23)27-15-6-5-14(26-15)10-24-8-7-20-17(25)16(24)12-3-2-4-13(19)9-12/h2-6,9,11,16H,7-8,10H2,1H3,(H,20,25)
InChIKeyXGMYPEGJSFQHRD-UHFFFAOYSA-N
XLogP2.37
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperazin-2-one?
The IUPAC name of 3-(3-fluorophenyl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperazin-2-one (CID 131897832) is 3-(3-fluorophenyl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperazin-2-one.
What is the SMILES notation for 3-(3-fluorophenyl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperazin-2-one?
The canonical SMILES for 3-(3-fluorophenyl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperazin-2-one is Cn1cnnc1Sc1ccc(CN2CCNC(=O)C2c2cccc(F)c2)o1.
What is the InChIKey of 3-(3-fluorophenyl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperazin-2-one?
The InChIKey is XGMYPEGJSFQHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O2S/c1-23-11-21-22-18(23)27-15-6-5-14(26-15)10-24-8-7-20-17(25)16(24)12-3-2-4-13(19)9-12/h2-6,9,11,16H,7-8,10H2,1H3,(H,20,25).
What are the key properties of 3-(3-fluorophenyl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperazin-2-one?
3-(3-fluorophenyl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperazin-2-one has a molecular weight of 387.44 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperazin-2-one is sourced from PubChem (CID 131897832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).