[(1S,3R)-3-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]cyclohexyl]carbamic acid

C11H15F3N4O2 — CID 67491216

IUPAC[(1S,3R)-3-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]cyclohexyl]carbamic acid
SMILESCc1nnc(C(F)(F)F)n1[C@@H]1CCC[C@H](NC(=O)O)C1
InChIInChI=1S/C11H15F3N4O2/c1-6-16-17-9(11(12,13)14)18(6)8-4-2-3-7(5-8)15-10(19)20/h7-8,15H,2-5H2,1H3,(H,19,20)/t7-,8+/m0/s1
InChIKeyVZDJCAGKASGINN-JGVFFNPUSA-N
MW292.26 g/mol
LogP2.36
Rot. Bonds2

About [(1S,3R)-3-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]cyclohexyl]carbamic acid

[(1S,3R)-3-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]cyclohexyl]carbamic acid (PubChem CID 67491216) has the molecular formula C11H15F3N4O2 and a molecular weight of 292.26 g/mol. Its IUPAC name is [(1S,3R)-3-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1S,3R)-3-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]cyclohexyl]carbamic acid
PubChem CID67491216
Molecular FormulaC11H15F3N4O2
Molecular Weight292.26 g/mol
Exact Mass292.11
IUPAC Name[(1S,3R)-3-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]cyclohexyl]carbamic acid
SMILESCc1nnc(C(F)(F)F)n1[C@@H]1CCC[C@H](NC(=O)O)C1
InChIInChI=1S/C11H15F3N4O2/c1-6-16-17-9(11(12,13)14)18(6)8-4-2-3-7(5-8)15-10(19)20/h7-8,15H,2-5H2,1H3,(H,19,20)/t7-,8+/m0/s1
InChIKeyVZDJCAGKASGINN-JGVFFNPUSA-N
XLogP2.36
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]cyclohexyl]carbamic acid?
The IUPAC name of [(1S,3R)-3-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]cyclohexyl]carbamic acid (CID 67491216) is [(1S,3R)-3-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]cyclohexyl]carbamic acid.
What is the SMILES notation for [(1S,3R)-3-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]cyclohexyl]carbamic acid?
The canonical SMILES for [(1S,3R)-3-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]cyclohexyl]carbamic acid is Cc1nnc(C(F)(F)F)n1[C@@H]1CCC[C@H](NC(=O)O)C1.
What is the InChIKey of [(1S,3R)-3-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]cyclohexyl]carbamic acid?
The InChIKey is VZDJCAGKASGINN-JGVFFNPUSA-N. The full InChI is InChI=1S/C11H15F3N4O2/c1-6-16-17-9(11(12,13)14)18(6)8-4-2-3-7(5-8)15-10(19)20/h7-8,15H,2-5H2,1H3,(H,19,20)/t7-,8+/m0/s1.
What are the key properties of [(1S,3R)-3-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]cyclohexyl]carbamic acid?
[(1S,3R)-3-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]cyclohexyl]carbamic acid has a molecular weight of 292.26 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]cyclohexyl]carbamic acid is sourced from PubChem (CID 67491216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).