tert-butyl-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]carbamic acid

C9H13F3N4O2 — CID 66765628

IUPACtert-butyl-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]carbamic acid
SMILESCC(C)(C)N(Cc1nc(C(F)(F)F)n[nH]1)C(=O)O
InChIInChI=1S/C9H13F3N4O2/c1-8(2,3)16(7(17)18)4-5-13-6(15-14-5)9(10,11)12/h4H2,1-3H3,(H,17,18)(H,13,14,15)
InChIKeyKUZMDCHJEZJABD-UHFFFAOYSA-N
MW266.22 g/mol
LogP2.10
Rot. Bonds2

About tert-butyl-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]carbamic acid

tert-butyl-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]carbamic acid (PubChem CID 66765628) has the molecular formula C9H13F3N4O2 and a molecular weight of 266.22 g/mol. Its IUPAC name is tert-butyl-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]carbamic acid
PubChem CID66765628
Molecular FormulaC9H13F3N4O2
Molecular Weight266.22 g/mol
Exact Mass266.10
IUPAC Nametert-butyl-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]carbamic acid
SMILESCC(C)(C)N(Cc1nc(C(F)(F)F)n[nH]1)C(=O)O
InChIInChI=1S/C9H13F3N4O2/c1-8(2,3)16(7(17)18)4-5-13-6(15-14-5)9(10,11)12/h4H2,1-3H3,(H,17,18)(H,13,14,15)
InChIKeyKUZMDCHJEZJABD-UHFFFAOYSA-N
XLogP2.10
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]carbamic acid (CID 66765628) is tert-butyl-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]carbamic acid is CC(C)(C)N(Cc1nc(C(F)(F)F)n[nH]1)C(=O)O.
What is the InChIKey of tert-butyl-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]carbamic acid?
The InChIKey is KUZMDCHJEZJABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O2/c1-8(2,3)16(7(17)18)4-5-13-6(15-14-5)9(10,11)12/h4H2,1-3H3,(H,17,18)(H,13,14,15).
What are the key properties of tert-butyl-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]carbamic acid?
tert-butyl-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]carbamic acid has a molecular weight of 266.22 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]carbamic acid is sourced from PubChem (CID 66765628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).