tert-butyl N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]butyl]carbamate

C12H19F3N4O2 — CID 123532575

IUPACtert-butyl N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]butyl]carbamate
SMILESCCCC(NC(=O)OC(C)(C)C)c1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C12H19F3N4O2/c1-5-6-7(16-10(20)21-11(2,3)4)8-17-9(19-18-8)12(13,14)15/h7H,5-6H2,1-4H3,(H,16,20)(H,17,18,19)
InChIKeyJUMSTGSDKOXQNJ-UHFFFAOYSA-N
MW308.30 g/mol
LogP3.19
Rot. Bonds4

About tert-butyl N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]butyl]carbamate

tert-butyl N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]butyl]carbamate (PubChem CID 123532575) has the molecular formula C12H19F3N4O2 and a molecular weight of 308.30 g/mol. Its IUPAC name is tert-butyl N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]butyl]carbamate
PubChem CID123532575
Molecular FormulaC12H19F3N4O2
Molecular Weight308.30 g/mol
Exact Mass308.15
IUPAC Nametert-butyl N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]butyl]carbamate
SMILESCCCC(NC(=O)OC(C)(C)C)c1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C12H19F3N4O2/c1-5-6-7(16-10(20)21-11(2,3)4)8-17-9(19-18-8)12(13,14)15/h7H,5-6H2,1-4H3,(H,16,20)(H,17,18,19)
InChIKeyJUMSTGSDKOXQNJ-UHFFFAOYSA-N
XLogP3.19
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]butyl]carbamate (CID 123532575) is tert-butyl N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]butyl]carbamate is CCCC(NC(=O)OC(C)(C)C)c1nc(C(F)(F)F)n[nH]1.
What is the InChIKey of tert-butyl N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]butyl]carbamate?
The InChIKey is JUMSTGSDKOXQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4O2/c1-5-6-7(16-10(20)21-11(2,3)4)8-17-9(19-18-8)12(13,14)15/h7H,5-6H2,1-4H3,(H,16,20)(H,17,18,19).
What are the key properties of tert-butyl N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]butyl]carbamate?
tert-butyl N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]butyl]carbamate has a molecular weight of 308.30 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]butyl]carbamate is sourced from PubChem (CID 123532575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).