5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid

C16H16F3N3O3S — CID 155250507

IUPAC5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1SC1CCC(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C16H16F3N3O3S/c17-16(18,19)25-11-5-1-9(2-6-11)10-3-7-12(8-4-10)26-14-13(15(23)24)20-22-21-14/h1-2,5-6,10,12H,3-4,7-8H2,(H,23,24)(H,20,21,22)
InChIKeyIMZDCXQHNDMWOS-UHFFFAOYSA-N
MW387.38 g/mol
LogP4.22
Rot. Bonds5

About 5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid

5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid (PubChem CID 155250507) has the molecular formula C16H16F3N3O3S and a molecular weight of 387.38 g/mol. Its IUPAC name is 5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid
PubChem CID155250507
Molecular FormulaC16H16F3N3O3S
Molecular Weight387.38 g/mol
Exact Mass387.09
IUPAC Name5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1SC1CCC(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C16H16F3N3O3S/c17-16(18,19)25-11-5-1-9(2-6-11)10-3-7-12(8-4-10)26-14-13(15(23)24)20-22-21-14/h1-2,5-6,10,12H,3-4,7-8H2,(H,23,24)(H,20,21,22)
InChIKeyIMZDCXQHNDMWOS-UHFFFAOYSA-N
XLogP4.22
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid
CID 155250536
5-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]amino]-2H-triazole-4-carboxylic acid
CID 155250183
ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyltriazole-4-carboxylate;1-[(4-methoxyphenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyltriazole-4-carboxylic acid;4-[4-(trifluoromethoxy)phenyl]cyclohexan-1-ol;5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid
CID 159829535
5-(4-quinolin-6-ylcyclohexyl)sulfanyl-2H-triazole-4-carboxylic acid
CID 155250175
1-(4-fluorocyclohexyl)-4-(trifluoromethoxy)benzene
CID 23539864
1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethanone
CID 159374732
(E)-3-amino-2-hydrazinyl-3-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanylprop-2-enoic acid
CID 142618046
(E)-4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]but-2-enoic acid
CID 67844168
4-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]-1H-triazole-5-carboxylic acid
CID 155250345
5-spiro[4.5]decan-8-ylsulfanyl-2H-triazole-4-carboxylic acid
CID 153026441
2,2,2-trifluoroacetic acid;5-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid
CID 155250214
5-[1-(3,5-dichlorophenyl)piperidin-4-yl]sulfanyl-2H-triazole-4-carboxylic acid
CID 155250263

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid (CID 155250507) is 5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid is O=C(O)c1n[nH]nc1SC1CCC(c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid?
The InChIKey is IMZDCXQHNDMWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O3S/c17-16(18,19)25-11-5-1-9(2-6-11)10-3-7-12(8-4-10)26-14-13(15(23)24)20-22-21-14/h1-2,5-6,10,12H,3-4,7-8H2,(H,23,24)(H,20,21,22).
What are the key properties of 5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid?
5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid has a molecular weight of 387.38 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 155250507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).