2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone

C15H20N4O2S — CID 857600

IUPAC2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
SMILESC[C@H]1CCCN(C(=O)CSc2nnc(-c3ccco3)n2C)C1
InChIInChI=1S/C15H20N4O2S/c1-11-5-3-7-19(9-11)13(20)10-22-15-17-16-14(18(15)2)12-6-4-8-21-12/h4,6,8,11H,3,5,7,9-10H2,1-2H3/t11-/m0/s1
InChIKeyXWFGVSNJOIESCX-NSHDSACASA-N
MW320.42 g/mol
LogP2.43
Rot. Bonds4

About 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone

2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone (PubChem CID 857600) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
PubChem CID857600
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC Name2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
SMILESC[C@H]1CCCN(C(=O)CSc2nnc(-c3ccco3)n2C)C1
InChIInChI=1S/C15H20N4O2S/c1-11-5-3-7-19(9-11)13(20)10-22-15-17-16-14(18(15)2)12-6-4-8-21-12/h4,6,8,11H,3,5,7,9-10H2,1-2H3/t11-/m0/s1
InChIKeyXWFGVSNJOIESCX-NSHDSACASA-N
XLogP2.43
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 7116654
1-[(3S)-3-methylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1155017
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 7690618
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 7555816
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 7421158
2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 17489291
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone
CID 9342883
2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 3181060
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 55029412
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 7989802
N-[4-[4-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
CID 1139824
N-[4-[4-methyl-5-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
CID 1139827

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone (CID 857600) is 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone is C[C@H]1CCCN(C(=O)CSc2nnc(-c3ccco3)n2C)C1.
What is the InChIKey of 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone?
The InChIKey is XWFGVSNJOIESCX-NSHDSACASA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-11-5-3-7-19(9-11)13(20)10-22-15-17-16-14(18(15)2)12-6-4-8-21-12/h4,6,8,11H,3,5,7,9-10H2,1-2H3/t11-/m0/s1.
What are the key properties of 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone?
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone has a molecular weight of 320.42 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 857600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).