4-[4-hydroxy-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;4-[4-[4-(trifluoromethoxy)phenyl]cyclohex-3-en-1-yl]oxy-1H-triazole-5-carboxylic acid

C32H30F6N6O9 — CID 157340412

IUPAC4-[4-hydroxy-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;4-[4-[4-(trifluoromethoxy)phenyl]cyclohex-3-en-1-yl]oxy-1H-triazole-5-carboxylic acid
SMILESO=C(O)c1[nH]nnc1OC1CC=C(c2ccc(OC(F)(F)F)cc2)CC1.O=C(O)c1[nH]nnc1OC1CCC(O)(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C16H16F3N3O5.C16H14F3N3O4/c17-16(18,19)27-11-3-1-9(2-4-11)15(25)7-5-10(6-8-15)26-13-12(14(23)24)20-22-21-13;17-16(18,19)26-12-7-3-10(4-8-12)9-1-5-11(6-2-9)25-14-13(15(23)24)20-22-21-14/h1-4,10,25H,5-8H2,(H,23,24)(H,20,21,22);1,3-4,7-8,11H,2,5-6H2,(H,23,24)(H,20,21,22)
InChIKeyBGIFFQNDRDVYHO-UHFFFAOYSA-N
MW756.61 g/mol
LogP6.03
Rot. Bonds10

About 4-[4-hydroxy-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;4-[4-[4-(trifluoromethoxy)phenyl]cyclohex-3-en-1-yl]oxy-1H-triazole-5-carboxylic acid

4-[4-hydroxy-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;4-[4-[4-(trifluoromethoxy)phenyl]cyclohex-3-en-1-yl]oxy-1H-triazole-5-carboxylic acid (PubChem CID 157340412) has the molecular formula C32H30F6N6O9 and a molecular weight of 756.61 g/mol. Its IUPAC name is 4-[4-hydroxy-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;4-[4-[4-(trifluoromethoxy)phenyl]cyclohex-3-en-1-yl]oxy-1H-triazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[4-hydroxy-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;4-[4-[4-(trifluoromethoxy)phenyl]cyclohex-3-en-1-yl]oxy-1H-triazole-5-carboxylic acid
PubChem CID157340412
Molecular FormulaC32H30F6N6O9
Molecular Weight756.61 g/mol
Exact Mass756.20
IUPAC Name4-[4-hydroxy-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;4-[4-[4-(trifluoromethoxy)phenyl]cyclohex-3-en-1-yl]oxy-1H-triazole-5-carboxylic acid
SMILESO=C(O)c1[nH]nnc1OC1CC=C(c2ccc(OC(F)(F)F)cc2)CC1.O=C(O)c1[nH]nnc1OC1CCC(O)(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C16H16F3N3O5.C16H14F3N3O4/c17-16(18,19)27-11-3-1-9(2-4-11)15(25)7-5-10(6-8-15)26-13-12(14(23)24)20-22-21-13;17-16(18,19)26-12-7-3-10(4-8-12)9-1-5-11(6-2-9)25-14-13(15(23)24)20-22-21-14/h1-4,10,25H,5-8H2,(H,23,24)(H,20,21,22);1,3-4,7-8,11H,2,5-6H2,(H,23,24)(H,20,21,22)
InChIKeyBGIFFQNDRDVYHO-UHFFFAOYSA-N
XLogP6.03
TPSA214.89 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.61
LogP ≤ 56.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 4-[4-hydroxy-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;4-[4-[4-(trifluoromethoxy)phenyl]cyclohex-3-en-1-yl]oxy-1H-triazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;4-[4-[4-(trifluoromethoxy)phenyl]cyclohex-3-en-1-yl]oxy-1H-triazole-5-carboxylic acid?
The IUPAC name of 4-[4-hydroxy-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;4-[4-[4-(trifluoromethoxy)phenyl]cyclohex-3-en-1-yl]oxy-1H-triazole-5-carboxylic acid (CID 157340412) is 4-[4-hydroxy-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;4-[4-[4-(trifluoromethoxy)phenyl]cyclohex-3-en-1-yl]oxy-1H-triazole-5-carboxylic acid.
What is the SMILES notation for 4-[4-hydroxy-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;4-[4-[4-(trifluoromethoxy)phenyl]cyclohex-3-en-1-yl]oxy-1H-triazole-5-carboxylic acid?
The canonical SMILES for 4-[4-hydroxy-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;4-[4-[4-(trifluoromethoxy)phenyl]cyclohex-3-en-1-yl]oxy-1H-triazole-5-carboxylic acid is O=C(O)c1[nH]nnc1OC1CC=C(c2ccc(OC(F)(F)F)cc2)CC1.O=C(O)c1[nH]nnc1OC1CCC(O)(c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 4-[4-hydroxy-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;4-[4-[4-(trifluoromethoxy)phenyl]cyclohex-3-en-1-yl]oxy-1H-triazole-5-carboxylic acid?
The InChIKey is BGIFFQNDRDVYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O5.C16H14F3N3O4/c17-16(18,19)27-11-3-1-9(2-4-11)15(25)7-5-10(6-8-15)26-13-12(14(23)24)20-22-21-13;17-16(18,19)26-12-7-3-10(4-8-12)9-1-5-11(6-2-9)25-14-13(15(23)24)20-22-21-14/h1-4,10,25H,5-8H2,(H,23,24)(H,20,21,22);1,3-4,7-8,11H,2,5-6H2,(H,23,24)(H,20,21,22).
What are the key properties of 4-[4-hydroxy-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;4-[4-[4-(trifluoromethoxy)phenyl]cyclohex-3-en-1-yl]oxy-1H-triazole-5-carboxylic acid?
4-[4-hydroxy-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;4-[4-[4-(trifluoromethoxy)phenyl]cyclohex-3-en-1-yl]oxy-1H-triazole-5-carboxylic acid has a molecular weight of 756.61 g/mol, XLogP of 6.03, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxy-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;4-[4-[4-(trifluoromethoxy)phenyl]cyclohex-3-en-1-yl]oxy-1H-triazole-5-carboxylic acid is sourced from PubChem (CID 157340412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).