tert-butyl N-[[4-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]carbamate

C17H21F3N4O3S — CID 2823522

IUPACtert-butyl N-[[4-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]carbamate
SMILESCn1c(CNC(=O)OC(C)(C)C)nnc1SCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H21F3N4O3S/c1-16(2,3)27-15(25)21-9-13-22-23-14(24(13)4)28-10-11-5-7-12(8-6-11)26-17(18,19)20/h5-8H,9-10H2,1-4H3,(H,21,25)
InChIKeyWBSSOLDEIBUVJG-UHFFFAOYSA-N
MW418.44 g/mol
LogP4.03
Rot. Bonds6

About tert-butyl N-[[4-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]carbamate

tert-butyl N-[[4-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]carbamate (PubChem CID 2823522) has the molecular formula C17H21F3N4O3S and a molecular weight of 418.44 g/mol. Its IUPAC name is tert-butyl N-[[4-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]carbamate
PubChem CID2823522
Molecular FormulaC17H21F3N4O3S
Molecular Weight418.44 g/mol
Exact Mass418.13
IUPAC Nametert-butyl N-[[4-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]carbamate
SMILESCn1c(CNC(=O)OC(C)(C)C)nnc1SCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H21F3N4O3S/c1-16(2,3)27-15(25)21-9-13-22-23-14(24(13)4)28-10-11-5-7-12(8-6-11)26-17(18,19)20/h5-8H,9-10H2,1-4H3,(H,21,25)
InChIKeyWBSSOLDEIBUVJG-UHFFFAOYSA-N
XLogP4.03
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]carbamate (CID 2823522) is tert-butyl N-[[4-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]carbamate is Cn1c(CNC(=O)OC(C)(C)C)nnc1SCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[[4-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]carbamate?
The InChIKey is WBSSOLDEIBUVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O3S/c1-16(2,3)27-15(25)21-9-13-22-23-14(24(13)4)28-10-11-5-7-12(8-6-11)26-17(18,19)20/h5-8H,9-10H2,1-4H3,(H,21,25).
What are the key properties of tert-butyl N-[[4-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]carbamate?
tert-butyl N-[[4-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]carbamate has a molecular weight of 418.44 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]carbamate is sourced from PubChem (CID 2823522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).