3-ethylsulfanyl-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one

C18H31N5OS — CID 70774520

IUPAC3-ethylsulfanyl-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
SMILESCCSCCC(=O)N1CCC(c2nnc(CN3CCCC3)n2C)CC1
InChIInChI=1S/C18H31N5OS/c1-3-25-13-8-17(24)23-11-6-15(7-12-23)18-20-19-16(21(18)2)14-22-9-4-5-10-22/h15H,3-14H2,1-2H3
InChIKeyKLGHZKXUOQAZTO-UHFFFAOYSA-N
MW365.55 g/mol
LogP2.26
Rot. Bonds7

About 3-ethylsulfanyl-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one

3-ethylsulfanyl-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one (PubChem CID 70774520) has the molecular formula C18H31N5OS and a molecular weight of 365.55 g/mol. Its IUPAC name is 3-ethylsulfanyl-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-ethylsulfanyl-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
PubChem CID70774520
Molecular FormulaC18H31N5OS
Molecular Weight365.55 g/mol
Exact Mass365.22
IUPAC Name3-ethylsulfanyl-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
SMILESCCSCCC(=O)N1CCC(c2nnc(CN3CCCC3)n2C)CC1
InChIInChI=1S/C18H31N5OS/c1-3-25-13-8-17(24)23-11-6-15(7-12-23)18-20-19-16(21(18)2)14-22-9-4-5-10-22/h15H,3-14H2,1-2H3
InChIKeyKLGHZKXUOQAZTO-UHFFFAOYSA-N
XLogP2.26
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.55
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-ethylsulfanyl-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one (CID 70774520) is 3-ethylsulfanyl-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-ethylsulfanyl-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-ethylsulfanyl-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one is CCSCCC(=O)N1CCC(c2nnc(CN3CCCC3)n2C)CC1.
What is the InChIKey of 3-ethylsulfanyl-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The InChIKey is KLGHZKXUOQAZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5OS/c1-3-25-13-8-17(24)23-11-6-15(7-12-23)18-20-19-16(21(18)2)14-22-9-4-5-10-22/h15H,3-14H2,1-2H3.
What are the key properties of 3-ethylsulfanyl-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
3-ethylsulfanyl-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one has a molecular weight of 365.55 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 70774520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).