tert-butyl N-[4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]cyclohexyl]carbamate

C17H29ClN4O2S — CID 121304450

IUPACtert-butyl N-[4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]cyclohexyl]carbamate
SMILESCn1c(SCCCCl)nnc1C1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H29ClN4O2S/c1-17(2,3)24-16(23)19-13-8-6-12(7-9-13)14-20-21-15(22(14)4)25-11-5-10-18/h12-13H,5-11H2,1-4H3,(H,19,23)
InChIKeyQJTBFAYOONJPNN-UHFFFAOYSA-N
MW388.97 g/mol
LogP4.09
Rot. Bonds6

About tert-butyl N-[4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]cyclohexyl]carbamate

tert-butyl N-[4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]cyclohexyl]carbamate (PubChem CID 121304450) has the molecular formula C17H29ClN4O2S and a molecular weight of 388.97 g/mol. Its IUPAC name is tert-butyl N-[4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]cyclohexyl]carbamate
PubChem CID121304450
Molecular FormulaC17H29ClN4O2S
Molecular Weight388.97 g/mol
Exact Mass388.17
IUPAC Nametert-butyl N-[4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]cyclohexyl]carbamate
SMILESCn1c(SCCCCl)nnc1C1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H29ClN4O2S/c1-17(2,3)24-16(23)19-13-8-6-12(7-9-13)14-20-21-15(22(14)4)25-11-5-10-18/h12-13H,5-11H2,1-4H3,(H,19,23)
InChIKeyQJTBFAYOONJPNN-UHFFFAOYSA-N
XLogP4.09
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.97
LogP ≤ 54.09
H-Bond Donors ≤ 51
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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Related Compounds

Tert-butyl 4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 121304620
4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]cyclohexan-1-amine
CID 145071891

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]cyclohexyl]carbamate (CID 121304450) is tert-butyl N-[4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]cyclohexyl]carbamate is Cn1c(SCCCCl)nnc1C1CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]cyclohexyl]carbamate?
The InChIKey is QJTBFAYOONJPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN4O2S/c1-17(2,3)24-16(23)19-13-8-6-12(7-9-13)14-20-21-15(22(14)4)25-11-5-10-18/h12-13H,5-11H2,1-4H3,(H,19,23).
What are the key properties of tert-butyl N-[4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]cyclohexyl]carbamate?
tert-butyl N-[4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]cyclohexyl]carbamate has a molecular weight of 388.97 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]cyclohexyl]carbamate is sourced from PubChem (CID 121304450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).