tert-butyl N-[2-methyl-3-sulfanylidene-1-[4-(trifluoromethyl)-1,2,4-triazol-3-yl]propyl]carbamate

C12H17F3N4O2S — CID 54101405

IUPACtert-butyl N-[2-methyl-3-sulfanylidene-1-[4-(trifluoromethyl)-1,2,4-triazol-3-yl]propyl]carbamate
SMILESCC(C=S)C(NC(=O)OC(C)(C)C)c1nncn1C(F)(F)F
InChIInChI=1S/C12H17F3N4O2S/c1-7(5-22)8(17-10(20)21-11(2,3)4)9-18-16-6-19(9)12(13,14)15/h5-8H,1-4H3,(H,17,20)
InChIKeyNATFJRVNPYGNHV-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.96
Rot. Bonds4

About tert-butyl N-[2-methyl-3-sulfanylidene-1-[4-(trifluoromethyl)-1,2,4-triazol-3-yl]propyl]carbamate

tert-butyl N-[2-methyl-3-sulfanylidene-1-[4-(trifluoromethyl)-1,2,4-triazol-3-yl]propyl]carbamate (PubChem CID 54101405) has the molecular formula C12H17F3N4O2S and a molecular weight of 338.36 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-3-sulfanylidene-1-[4-(trifluoromethyl)-1,2,4-triazol-3-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methyl-3-sulfanylidene-1-[4-(trifluoromethyl)-1,2,4-triazol-3-yl]propyl]carbamate
PubChem CID54101405
Molecular FormulaC12H17F3N4O2S
Molecular Weight338.36 g/mol
Exact Mass338.10
IUPAC Nametert-butyl N-[2-methyl-3-sulfanylidene-1-[4-(trifluoromethyl)-1,2,4-triazol-3-yl]propyl]carbamate
SMILESCC(C=S)C(NC(=O)OC(C)(C)C)c1nncn1C(F)(F)F
InChIInChI=1S/C12H17F3N4O2S/c1-7(5-22)8(17-10(20)21-11(2,3)4)9-18-16-6-19(9)12(13,14)15/h5-8H,1-4H3,(H,17,20)
InChIKeyNATFJRVNPYGNHV-UHFFFAOYSA-N
XLogP2.96
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-3-sulfanylidene-1-[4-(trifluoromethyl)-1,2,4-triazol-3-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[2-methyl-3-sulfanylidene-1-[4-(trifluoromethyl)-1,2,4-triazol-3-yl]propyl]carbamate (CID 54101405) is tert-butyl N-[2-methyl-3-sulfanylidene-1-[4-(trifluoromethyl)-1,2,4-triazol-3-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methyl-3-sulfanylidene-1-[4-(trifluoromethyl)-1,2,4-triazol-3-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-methyl-3-sulfanylidene-1-[4-(trifluoromethyl)-1,2,4-triazol-3-yl]propyl]carbamate is CC(C=S)C(NC(=O)OC(C)(C)C)c1nncn1C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-methyl-3-sulfanylidene-1-[4-(trifluoromethyl)-1,2,4-triazol-3-yl]propyl]carbamate?
The InChIKey is NATFJRVNPYGNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O2S/c1-7(5-22)8(17-10(20)21-11(2,3)4)9-18-16-6-19(9)12(13,14)15/h5-8H,1-4H3,(H,17,20).
What are the key properties of tert-butyl N-[2-methyl-3-sulfanylidene-1-[4-(trifluoromethyl)-1,2,4-triazol-3-yl]propyl]carbamate?
tert-butyl N-[2-methyl-3-sulfanylidene-1-[4-(trifluoromethyl)-1,2,4-triazol-3-yl]propyl]carbamate has a molecular weight of 338.36 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methyl-3-sulfanylidene-1-[4-(trifluoromethyl)-1,2,4-triazol-3-yl]propyl]carbamate is sourced from PubChem (CID 54101405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).