methyl 4-methoxy-3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

C18H24N4O3S — CID 126451002

IUPACmethyl 4-methoxy-3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(OC)c(CSc2nnc([C@H]3CCCNC3)n2C)c1
InChIInChI=1S/C18H24N4O3S/c1-22-16(13-5-4-8-19-10-13)20-21-18(22)26-11-14-9-12(17(23)25-3)6-7-15(14)24-2/h6-7,9,13,19H,4-5,8,10-11H2,1-3H3/t13-/m0/s1
InChIKeyJNTDFGFLVMCORM-ZDUSSCGKSA-N
MW376.48 g/mol
LogP2.37
Rot. Bonds6

About methyl 4-methoxy-3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

methyl 4-methoxy-3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (PubChem CID 126451002) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is methyl 4-methoxy-3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-methoxy-3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
PubChem CID126451002
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Namemethyl 4-methoxy-3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(OC)c(CSc2nnc([C@H]3CCCNC3)n2C)c1
InChIInChI=1S/C18H24N4O3S/c1-22-16(13-5-4-8-19-10-13)20-21-18(22)26-11-14-9-12(17(23)25-3)6-7-15(14)24-2/h6-7,9,13,19H,4-5,8,10-11H2,1-3H3/t13-/m0/s1
InChIKeyJNTDFGFLVMCORM-ZDUSSCGKSA-N
XLogP2.37
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-methoxy-3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

(3R)-3-[5-[(2-fluoro-4,5-dimethoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine
CID 126450905
acetic acid;3-methoxy-2-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 154884884
2-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 126452046
N-cyclopropyl-2-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126439922
acetic acid;5-tert-butyl-4-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxamide
CID 154907963
acetic acid;3-[4-methyl-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]piperidine
CID 154907670
1-[3-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 8723827
methyl 4-methoxy-3-(pyrrolidin-3-ylmethoxy)benzoate
CID 117053759
3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 126433718
2-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone;hydrochloride
CID 154904171
3-[5-[2-(3-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride
CID 154909145
N,N-diethyl-2-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide;hydrochloride
CID 154906350

Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-methoxy-3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (CID 126451002) is methyl 4-methoxy-3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-methoxy-3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-methoxy-3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is COC(=O)c1ccc(OC)c(CSc2nnc([C@H]3CCCNC3)n2C)c1.
What is the InChIKey of methyl 4-methoxy-3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The InChIKey is JNTDFGFLVMCORM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-22-16(13-5-4-8-19-10-13)20-21-18(22)26-11-14-9-12(17(23)25-3)6-7-15(14)24-2/h6-7,9,13,19H,4-5,8,10-11H2,1-3H3/t13-/m0/s1.
What are the key properties of methyl 4-methoxy-3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
methyl 4-methoxy-3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate has a molecular weight of 376.48 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 126451002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).