tert-butyl 7-[[2-(dimethylcarbamoyl)-5-(2-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]heptanoate

C21H38N4O3S — CID 19370917

IUPACtert-butyl 7-[[2-(dimethylcarbamoyl)-5-(2-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]heptanoate
SMILESCCC(C)(C)c1nc(SCCCCCCC(=O)OC(C)(C)C)n(C(=O)N(C)C)n1
InChIInChI=1S/C21H38N4O3S/c1-9-21(5,6)17-22-18(25(23-17)19(27)24(7)8)29-15-13-11-10-12-14-16(26)28-20(2,3)4/h9-15H2,1-8H3
InChIKeyPZNOSWNLNZMWDN-UHFFFAOYSA-N
MW426.63 g/mol
LogP4.88
Rot. Bonds10

About tert-butyl 7-[[2-(dimethylcarbamoyl)-5-(2-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]heptanoate

tert-butyl 7-[[2-(dimethylcarbamoyl)-5-(2-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]heptanoate (PubChem CID 19370917) has the molecular formula C21H38N4O3S and a molecular weight of 426.63 g/mol. Its IUPAC name is tert-butyl 7-[[2-(dimethylcarbamoyl)-5-(2-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]heptanoate.

Molecular Properties

Compound Nametert-butyl 7-[[2-(dimethylcarbamoyl)-5-(2-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]heptanoate
PubChem CID19370917
Molecular FormulaC21H38N4O3S
Molecular Weight426.63 g/mol
Exact Mass426.27
IUPAC Nametert-butyl 7-[[2-(dimethylcarbamoyl)-5-(2-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]heptanoate
SMILESCCC(C)(C)c1nc(SCCCCCCC(=O)OC(C)(C)C)n(C(=O)N(C)C)n1
InChIInChI=1S/C21H38N4O3S/c1-9-21(5,6)17-22-18(25(23-17)19(27)24(7)8)29-15-13-11-10-12-14-16(26)28-20(2,3)4/h9-15H2,1-8H3
InChIKeyPZNOSWNLNZMWDN-UHFFFAOYSA-N
XLogP4.88
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 tert-butyl 7-[[2-(dimethylcarbamoyl)-5-(2-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]heptanoate?
The IUPAC name of tert-butyl 7-[[2-(dimethylcarbamoyl)-5-(2-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]heptanoate (CID 19370917) is tert-butyl 7-[[2-(dimethylcarbamoyl)-5-(2-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]heptanoate.
What is the SMILES notation for tert-butyl 7-[[2-(dimethylcarbamoyl)-5-(2-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]heptanoate?
The canonical SMILES for tert-butyl 7-[[2-(dimethylcarbamoyl)-5-(2-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]heptanoate is CCC(C)(C)c1nc(SCCCCCCC(=O)OC(C)(C)C)n(C(=O)N(C)C)n1.
What is the InChIKey of tert-butyl 7-[[2-(dimethylcarbamoyl)-5-(2-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]heptanoate?
The InChIKey is PZNOSWNLNZMWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O3S/c1-9-21(5,6)17-22-18(25(23-17)19(27)24(7)8)29-15-13-11-10-12-14-16(26)28-20(2,3)4/h9-15H2,1-8H3.
What are the key properties of tert-butyl 7-[[2-(dimethylcarbamoyl)-5-(2-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]heptanoate?
tert-butyl 7-[[2-(dimethylcarbamoyl)-5-(2-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]heptanoate has a molecular weight of 426.63 g/mol, XLogP of 4.88, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[2-(dimethylcarbamoyl)-5-(2-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]heptanoate is sourced from PubChem (CID 19370917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).