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

C15H25F3N4O2 — CID 66765320

IUPACtert-butyl-[[2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]carbamic acid
SMILESCCCCCCn1nc(C(F)(F)F)nc1CN(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H25F3N4O2/c1-5-6-7-8-9-22-11(19-12(20-22)15(16,17)18)10-21(13(23)24)14(2,3)4/h5-10H2,1-4H3,(H,23,24)
InChIKeyAVSLDLCTRRUHPM-UHFFFAOYSA-N
MW350.39 g/mol
LogP4.16
Rot. Bonds7

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

tert-butyl-[[2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]carbamic acid (PubChem CID 66765320) has the molecular formula C15H25F3N4O2 and a molecular weight of 350.39 g/mol. Its IUPAC name is tert-butyl-[[2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]carbamic acid
PubChem CID66765320
Molecular FormulaC15H25F3N4O2
Molecular Weight350.39 g/mol
Exact Mass350.19
IUPAC Nametert-butyl-[[2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]carbamic acid
SMILESCCCCCCn1nc(C(F)(F)F)nc1CN(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H25F3N4O2/c1-5-6-7-8-9-22-11(19-12(20-22)15(16,17)18)10-21(13(23)24)14(2,3)4/h5-10H2,1-4H3,(H,23,24)
InChIKeyAVSLDLCTRRUHPM-UHFFFAOYSA-N
XLogP4.16
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]carbamic acid (CID 66765320) is tert-butyl-[[2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]carbamic acid is CCCCCCn1nc(C(F)(F)F)nc1CN(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[[2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]carbamic acid?
The InChIKey is AVSLDLCTRRUHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3N4O2/c1-5-6-7-8-9-22-11(19-12(20-22)15(16,17)18)10-21(13(23)24)14(2,3)4/h5-10H2,1-4H3,(H,23,24).
What are the key properties of tert-butyl-[[2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]carbamic acid?
tert-butyl-[[2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]carbamic acid has a molecular weight of 350.39 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]carbamic acid is sourced from PubChem (CID 66765320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).