cis-(1R,2S)-2-[4-(3,4,5-trifluorophenyl)triazol-1-yl]cyclohexane-1-carboxylic acid

C15H14F3N3O2 — CID 167982675

IUPACcis-(1R,2S)-2-[4-(3,4,5-trifluorophenyl)triazol-1-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCCC[C@@H]1n1cc(-c2cc(F)c(F)c(F)c2)nn1
InChIInChI=1S/C15H14F3N3O2/c16-10-5-8(6-11(17)14(10)18)12-7-21(20-19-12)13-4-2-1-3-9(13)15(22)23/h5-7,9,13H,1-4H2,(H,22,23)/t9-,13+/m1/s1
InChIKeySWPBWXJWDTVNFF-RNCFNFMXSA-N
MW325.29 g/mol
LogP3.18
Rot. Bonds3

About cis-(1R,2S)-2-[4-(3,4,5-trifluorophenyl)triazol-1-yl]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[4-(3,4,5-trifluorophenyl)triazol-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 167982675) has the molecular formula C15H14F3N3O2 and a molecular weight of 325.29 g/mol. Its IUPAC name is cis-(1R,2S)-2-[4-(3,4,5-trifluorophenyl)triazol-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[4-(3,4,5-trifluorophenyl)triazol-1-yl]cyclohexane-1-carboxylic acid
PubChem CID167982675
Molecular FormulaC15H14F3N3O2
Molecular Weight325.29 g/mol
Exact Mass325.10
IUPAC Namecis-(1R,2S)-2-[4-(3,4,5-trifluorophenyl)triazol-1-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCCC[C@@H]1n1cc(-c2cc(F)c(F)c(F)c2)nn1
InChIInChI=1S/C15H14F3N3O2/c16-10-5-8(6-11(17)14(10)18)12-7-21(20-19-12)13-4-2-1-3-9(13)15(22)23/h5-7,9,13H,1-4H2,(H,22,23)/t9-,13+/m1/s1
InChIKeySWPBWXJWDTVNFF-RNCFNFMXSA-N
XLogP3.18
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-methyloxan-4-yl)-4-(3,4,5-trifluorophenyl)triazole
CID 138555125
2-(3,4,5-trifluorobenzoyl)cyclohexane-1-carboxylic acid
CID 146004587
(2S,4aR,6R,7R,8R,8aR)-7-hydroxy-2-methyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 142552211
2-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
CID 172769116
(2S,4aR,6R,8R,8aR)-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carbonyl chloride
CID 156682896
(1S,3R,8R,9S,10R,12R)-6,6-dimethyl-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-2,5,7,11,16-pentaoxatetracyclo[11.2.1.01,10.03,8]hexadecane-12-carboxylic acid
CID 167285981
[(3R,4S,6S)-3,5-diacetyloxy-6-chloro-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 140821008
(4aR,6R,7R,8S,8aR)-2,2-dimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-7-trimethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 156637332
[(3R,4R,6S)-3,6-diacetyloxy-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 158212195
cis-(1R,2S)-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid
CID 95008016
2-[[(5S,7R,8R,9S,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl]oxy]acetic acid
CID 166457279
(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfonyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 140821047

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[4-(3,4,5-trifluorophenyl)triazol-1-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[4-(3,4,5-trifluorophenyl)triazol-1-yl]cyclohexane-1-carboxylic acid (CID 167982675) is cis-(1R,2S)-2-[4-(3,4,5-trifluorophenyl)triazol-1-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[4-(3,4,5-trifluorophenyl)triazol-1-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[4-(3,4,5-trifluorophenyl)triazol-1-yl]cyclohexane-1-carboxylic acid is O=C(O)[C@@H]1CCCC[C@@H]1n1cc(-c2cc(F)c(F)c(F)c2)nn1.
What is the InChIKey of cis-(1R,2S)-2-[4-(3,4,5-trifluorophenyl)triazol-1-yl]cyclohexane-1-carboxylic acid?
The InChIKey is SWPBWXJWDTVNFF-RNCFNFMXSA-N. The full InChI is InChI=1S/C15H14F3N3O2/c16-10-5-8(6-11(17)14(10)18)12-7-21(20-19-12)13-4-2-1-3-9(13)15(22)23/h5-7,9,13H,1-4H2,(H,22,23)/t9-,13+/m1/s1.
What are the key properties of cis-(1R,2S)-2-[4-(3,4,5-trifluorophenyl)triazol-1-yl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[4-(3,4,5-trifluorophenyl)triazol-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 325.29 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[4-(3,4,5-trifluorophenyl)triazol-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 167982675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).