tert-butyl 4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate

C16H27ClN4O2S — CID 121304620

IUPACtert-butyl 4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate
SMILESCn1c(SCCCCl)nnc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H27ClN4O2S/c1-16(2,3)23-15(22)21-9-6-12(7-10-21)13-18-19-14(20(13)4)24-11-5-8-17/h12H,5-11H2,1-4H3
InChIKeyOEFQLZIOQVHTKX-UHFFFAOYSA-N
MW374.94 g/mol
LogP3.65
Rot. Bonds5

About tert-butyl 4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate

tert-butyl 4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate (PubChem CID 121304620) has the molecular formula C16H27ClN4O2S and a molecular weight of 374.94 g/mol. Its IUPAC name is tert-butyl 4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate
PubChem CID121304620
Molecular FormulaC16H27ClN4O2S
Molecular Weight374.94 g/mol
Exact Mass374.15
IUPAC Nametert-butyl 4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate
SMILESCn1c(SCCCCl)nnc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H27ClN4O2S/c1-16(2,3)23-15(22)21-9-6-12(7-10-21)13-18-19-14(20(13)4)24-11-5-8-17/h12H,5-11H2,1-4H3
InChIKeyOEFQLZIOQVHTKX-UHFFFAOYSA-N
XLogP3.65
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.94
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate (CID 121304620) is tert-butyl 4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate is Cn1c(SCCCCl)nnc1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The InChIKey is OEFQLZIOQVHTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN4O2S/c1-16(2,3)23-15(22)21-9-6-12(7-10-21)13-18-19-14(20(13)4)24-11-5-8-17/h12H,5-11H2,1-4H3.
What are the key properties of tert-butyl 4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate has a molecular weight of 374.94 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 121304620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).