(3R)-3-[5-[(2-fluoro-4,5-dimethoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine

C17H23FN4O2S — CID 126450905

IUPAC(3R)-3-[5-[(2-fluoro-4,5-dimethoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine
SMILESCOc1cc(F)c(CSc2nnc([C@@H]3CCCNC3)n2C)cc1OC
InChIInChI=1S/C17H23FN4O2S/c1-22-16(11-5-4-6-19-9-11)20-21-17(22)25-10-12-7-14(23-2)15(24-3)8-13(12)18/h7-8,11,19H,4-6,9-10H2,1-3H3/t11-/m1/s1
InChIKeyHHECZOHQTJHSSA-LLVKDONJSA-N
MW366.46 g/mol
LogP2.73
Rot. Bonds6

About (3R)-3-[5-[(2-fluoro-4,5-dimethoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine

(3R)-3-[5-[(2-fluoro-4,5-dimethoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine (PubChem CID 126450905) has the molecular formula C17H23FN4O2S and a molecular weight of 366.46 g/mol. Its IUPAC name is (3R)-3-[5-[(2-fluoro-4,5-dimethoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name(3R)-3-[5-[(2-fluoro-4,5-dimethoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine
PubChem CID126450905
Molecular FormulaC17H23FN4O2S
Molecular Weight366.46 g/mol
Exact Mass366.15
IUPAC Name(3R)-3-[5-[(2-fluoro-4,5-dimethoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine
SMILESCOc1cc(F)c(CSc2nnc([C@@H]3CCCNC3)n2C)cc1OC
InChIInChI=1S/C17H23FN4O2S/c1-22-16(11-5-4-6-19-9-11)20-21-17(22)25-10-12-7-14(23-2)15(24-3)8-13(12)18/h7-8,11,19H,4-6,9-10H2,1-3H3/t11-/m1/s1
InChIKeyHHECZOHQTJHSSA-LLVKDONJSA-N
XLogP2.73
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-3-[5-[(2-fluoro-4,5-dimethoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-methoxy-3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 126451002
4-methyl-5-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(trifluoromethyl)pyrimidine
CID 126453410
acetic acid;3-methoxy-2-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 154884884
2-methyl-5-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-thiadiazole
CID 126426132
2-methyl-5-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-thiadiazole
CID 121496030
3-(5-ethyl-4-fluoro-2-methoxyphenyl)piperidine
CID 117347386
(3R)-3-[5-(5-fluoropentylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
CID 126447370
acetic acid;5-tert-butyl-4-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxamide
CID 154907963
3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 126433718
3-[5-[2-(3-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride
CID 154909145
4-methyl-2-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole;hydrochloride
CID 154906164
(3R)-3-[4-methyl-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
CID 126441913

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-[(2-fluoro-4,5-dimethoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of (3R)-3-[5-[(2-fluoro-4,5-dimethoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine (CID 126450905) is (3R)-3-[5-[(2-fluoro-4,5-dimethoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for (3R)-3-[5-[(2-fluoro-4,5-dimethoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for (3R)-3-[5-[(2-fluoro-4,5-dimethoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine is COc1cc(F)c(CSc2nnc([C@@H]3CCCNC3)n2C)cc1OC.
What is the InChIKey of (3R)-3-[5-[(2-fluoro-4,5-dimethoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine?
The InChIKey is HHECZOHQTJHSSA-LLVKDONJSA-N. The full InChI is InChI=1S/C17H23FN4O2S/c1-22-16(11-5-4-6-19-9-11)20-21-17(22)25-10-12-7-14(23-2)15(24-3)8-13(12)18/h7-8,11,19H,4-6,9-10H2,1-3H3/t11-/m1/s1.
What are the key properties of (3R)-3-[5-[(2-fluoro-4,5-dimethoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine?
(3R)-3-[5-[(2-fluoro-4,5-dimethoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine has a molecular weight of 366.46 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-[(2-fluoro-4,5-dimethoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 126450905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).