2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate;piperidin-1-ium

C19H22N4O3S — CID 159677899

IUPAC2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate;piperidin-1-ium
SMILESC1CC[NH2+]CC1.O=C([O-])CSc1nnc(-c2ccco2)n1-c1ccccc1
InChIInChI=1S/C14H11N3O3S.C5H11N/c18-12(19)9-21-14-16-15-13(11-7-4-8-20-11)17(14)10-5-2-1-3-6-10;1-2-4-6-5-3-1/h1-8H,9H2,(H,18,19);6H,1-5H2
InChIKeyMUVMQEHECFJGDE-UHFFFAOYSA-N
MW386.48 g/mol
LogP1.10
Rot. Bonds5

About 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate;piperidin-1-ium

2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate;piperidin-1-ium (PubChem CID 159677899) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate;piperidin-1-ium.

Molecular Properties

Compound Name2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate;piperidin-1-ium
PubChem CID159677899
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate;piperidin-1-ium
SMILESC1CC[NH2+]CC1.O=C([O-])CSc1nnc(-c2ccco2)n1-c1ccccc1
InChIInChI=1S/C14H11N3O3S.C5H11N/c18-12(19)9-21-14-16-15-13(11-7-4-8-20-11)17(14)10-5-2-1-3-6-10;1-2-4-6-5-3-1/h1-8H,9H2,(H,18,19);6H,1-5H2
InChIKeyMUVMQEHECFJGDE-UHFFFAOYSA-N
XLogP1.10
TPSA100.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate;piperidin-1-ium with MolForge

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Related Compounds

2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 726831
1-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 2633303
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39600510
N-(cyclohexylcarbamoyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4813014
N-benzhydryl-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1040318
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 2659252
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
CID 2815356
3-(furan-2-yl)-4-phenyl-5-propylsulfanyl-1,2,4-triazole
CID 2451643
1-[3-(4-chlorophenyl)azetidin-1-yl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 166392335
4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 27350511
N,N-bis(2-cyanoethyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568091
(2R)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 25334173

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate;piperidin-1-ium?
The IUPAC name of 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate;piperidin-1-ium (CID 159677899) is 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate;piperidin-1-ium.
What is the SMILES notation for 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate;piperidin-1-ium?
The canonical SMILES for 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate;piperidin-1-ium is C1CC[NH2+]CC1.O=C([O-])CSc1nnc(-c2ccco2)n1-c1ccccc1.
What is the InChIKey of 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate;piperidin-1-ium?
The InChIKey is MUVMQEHECFJGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S.C5H11N/c18-12(19)9-21-14-16-15-13(11-7-4-8-20-11)17(14)10-5-2-1-3-6-10;1-2-4-6-5-3-1/h1-8H,9H2,(H,18,19);6H,1-5H2.
What are the key properties of 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate;piperidin-1-ium?
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate;piperidin-1-ium has a molecular weight of 386.48 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate;piperidin-1-ium is sourced from PubChem (CID 159677899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).