4-(4-ethyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-1-(4-methoxyphenyl)sulfonylpiperidine

C19H28N4O3S2 — CID 3737471

IUPAC4-(4-ethyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-1-(4-methoxyphenyl)sulfonylpiperidine
SMILESCCn1c(SC(C)C)nnc1C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1
InChIInChI=1S/C19H28N4O3S2/c1-5-23-18(20-21-19(23)27-14(2)3)15-10-12-22(13-11-15)28(24,25)17-8-6-16(26-4)7-9-17/h6-9,14-15H,5,10-13H2,1-4H3
InChIKeyOBUDFPHGLHRBOT-UHFFFAOYSA-N
MW424.59 g/mol
LogP3.38
Rot. Bonds7

About 4-(4-ethyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-1-(4-methoxyphenyl)sulfonylpiperidine

4-(4-ethyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-1-(4-methoxyphenyl)sulfonylpiperidine (PubChem CID 3737471) has the molecular formula C19H28N4O3S2 and a molecular weight of 424.59 g/mol. Its IUPAC name is 4-(4-ethyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-1-(4-methoxyphenyl)sulfonylpiperidine.

Molecular Properties

Compound Name4-(4-ethyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-1-(4-methoxyphenyl)sulfonylpiperidine
PubChem CID3737471
Molecular FormulaC19H28N4O3S2
Molecular Weight424.59 g/mol
Exact Mass424.16
IUPAC Name4-(4-ethyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-1-(4-methoxyphenyl)sulfonylpiperidine
SMILESCCn1c(SC(C)C)nnc1C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1
InChIInChI=1S/C19H28N4O3S2/c1-5-23-18(20-21-19(23)27-14(2)3)15-10-12-22(13-11-15)28(24,25)17-8-6-16(26-4)7-9-17/h6-9,14-15H,5,10-13H2,1-4H3
InChIKeyOBUDFPHGLHRBOT-UHFFFAOYSA-N
XLogP3.38
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-1-(4-methoxyphenyl)sulfonylpiperidine?
The IUPAC name of 4-(4-ethyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-1-(4-methoxyphenyl)sulfonylpiperidine (CID 3737471) is 4-(4-ethyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-1-(4-methoxyphenyl)sulfonylpiperidine.
What is the SMILES notation for 4-(4-ethyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-1-(4-methoxyphenyl)sulfonylpiperidine?
The canonical SMILES for 4-(4-ethyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-1-(4-methoxyphenyl)sulfonylpiperidine is CCn1c(SC(C)C)nnc1C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1.
What is the InChIKey of 4-(4-ethyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-1-(4-methoxyphenyl)sulfonylpiperidine?
The InChIKey is OBUDFPHGLHRBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3S2/c1-5-23-18(20-21-19(23)27-14(2)3)15-10-12-22(13-11-15)28(24,25)17-8-6-16(26-4)7-9-17/h6-9,14-15H,5,10-13H2,1-4H3.
What are the key properties of 4-(4-ethyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-1-(4-methoxyphenyl)sulfonylpiperidine?
4-(4-ethyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-1-(4-methoxyphenyl)sulfonylpiperidine has a molecular weight of 424.59 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-1-(4-methoxyphenyl)sulfonylpiperidine is sourced from PubChem (CID 3737471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).