tert-butyl-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-2-en-1-yl]carbamic acid

C20H23F3N4O3 — CID 155286913

IUPACtert-butyl-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-2-en-1-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1C=C(c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)CCC1
InChIInChI=1S/C20H23F3N4O3/c1-19(2,3)27(18(28)29)15-6-4-5-13(11-15)17-24-12-26(25-17)14-7-9-16(10-8-14)30-20(21,22)23/h7-12,15H,4-6H2,1-3H3,(H,28,29)
InChIKeyQXLWNBUJBWCGOY-UHFFFAOYSA-N
MW424.42 g/mol
LogP4.88
Rot. Bonds4

About tert-butyl-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-2-en-1-yl]carbamic acid

tert-butyl-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-2-en-1-yl]carbamic acid (PubChem CID 155286913) has the molecular formula C20H23F3N4O3 and a molecular weight of 424.42 g/mol. Its IUPAC name is tert-butyl-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-2-en-1-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-2-en-1-yl]carbamic acid
PubChem CID155286913
Molecular FormulaC20H23F3N4O3
Molecular Weight424.42 g/mol
Exact Mass424.17
IUPAC Nametert-butyl-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-2-en-1-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1C=C(c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)CCC1
InChIInChI=1S/C20H23F3N4O3/c1-19(2,3)27(18(28)29)15-6-4-5-13(11-15)17-24-12-26(25-17)14-7-9-16(10-8-14)30-20(21,22)23/h7-12,15H,4-6H2,1-3H3,(H,28,29)
InChIKeyQXLWNBUJBWCGOY-UHFFFAOYSA-N
XLogP4.88
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-2-en-1-yl]carbamic acid with MolForge

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Related Compounds

methyl 1-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylate
CID 155296479
2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-enoic acid
CID 90404204
1-(2,6-dimethylphenyl)-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-2-en-1-yl]ethyl]thiourea
CID 155311570
3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-enoic acid
CID 90404144
2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]acetic acid
CID 137374080
N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyacetamide
CID 56848036
benzyl-[1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropyl]carbamic acid
CID 118686465
4-[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbonyl]amino]benzoic acid
CID 126645301
ethane;2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 144727692
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
CID 88857811
2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 144727693
[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl] 2,2,2-trifluoroacetate
CID 151572412

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-2-en-1-yl]carbamic acid?
The IUPAC name of tert-butyl-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-2-en-1-yl]carbamic acid (CID 155286913) is tert-butyl-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-2-en-1-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-2-en-1-yl]carbamic acid?
The canonical SMILES for tert-butyl-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-2-en-1-yl]carbamic acid is CC(C)(C)N(C(=O)O)C1C=C(c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)CCC1.
What is the InChIKey of tert-butyl-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-2-en-1-yl]carbamic acid?
The InChIKey is QXLWNBUJBWCGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O3/c1-19(2,3)27(18(28)29)15-6-4-5-13(11-15)17-24-12-26(25-17)14-7-9-16(10-8-14)30-20(21,22)23/h7-12,15H,4-6H2,1-3H3,(H,28,29).
What are the key properties of tert-butyl-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-2-en-1-yl]carbamic acid?
tert-butyl-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-2-en-1-yl]carbamic acid has a molecular weight of 424.42 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-2-en-1-yl]carbamic acid is sourced from PubChem (CID 155286913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).