methyl (5S)-3-(4-chlorophenyl)-2-phenyl-5-(trifluoromethyl)-1H-1,2,4-triazole-5-carboxylate

C17H13ClF3N3O2 — CID 40591786

IUPACmethyl (5S)-3-(4-chlorophenyl)-2-phenyl-5-(trifluoromethyl)-1H-1,2,4-triazole-5-carboxylate
SMILESCOC(=O)[C@]1(C(F)(F)F)N=C(c2ccc(Cl)cc2)N(c2ccccc2)N1
InChIInChI=1S/C17H13ClF3N3O2/c1-26-15(25)16(17(19,20)21)22-14(11-7-9-12(18)10-8-11)24(23-16)13-5-3-2-4-6-13/h2-10,23H,1H3/t16-/m0/s1
InChIKeyNXVKTQIHYFBOPI-INIZCTEOSA-N
MW383.76 g/mol
LogP3.54
Rot. Bonds3

About methyl (5S)-3-(4-chlorophenyl)-2-phenyl-5-(trifluoromethyl)-1H-1,2,4-triazole-5-carboxylate

methyl (5S)-3-(4-chlorophenyl)-2-phenyl-5-(trifluoromethyl)-1H-1,2,4-triazole-5-carboxylate (PubChem CID 40591786) has the molecular formula C17H13ClF3N3O2 and a molecular weight of 383.76 g/mol. Its IUPAC name is methyl (5S)-3-(4-chlorophenyl)-2-phenyl-5-(trifluoromethyl)-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Namemethyl (5S)-3-(4-chlorophenyl)-2-phenyl-5-(trifluoromethyl)-1H-1,2,4-triazole-5-carboxylate
PubChem CID40591786
Molecular FormulaC17H13ClF3N3O2
Molecular Weight383.76 g/mol
Exact Mass383.06
IUPAC Namemethyl (5S)-3-(4-chlorophenyl)-2-phenyl-5-(trifluoromethyl)-1H-1,2,4-triazole-5-carboxylate
SMILESCOC(=O)[C@]1(C(F)(F)F)N=C(c2ccc(Cl)cc2)N(c2ccccc2)N1
InChIInChI=1S/C17H13ClF3N3O2/c1-26-15(25)16(17(19,20)21)22-14(11-7-9-12(18)10-8-11)24(23-16)13-5-3-2-4-6-13/h2-10,23H,1H3/t16-/m0/s1
InChIKeyNXVKTQIHYFBOPI-INIZCTEOSA-N
XLogP3.54
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.76
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-methyl-1,2,4-oxadiazole-5-carboxylate
CID 15318658
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CID 40560513
methyl (2R)-7-methyl-4-phenyl-2-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazine-2-carboxylate
CID 95989715
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CID 17344357
phenyl N-[5-amino-3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]carbamate
CID 42684862
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CID 139094898
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methyl 2-[5-(4-chlorophenyl)-3-hydroxy-4-(3,3,3-trifluoro-2-hydroxypropyl)-3H-1,2,4-triazol-2-yl]acetate
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CID 122579158
4-[5-benzoyl-2-(4-chlorophenyl)-5-hydroxy-4H-imidazol-3-yl]benzenesulfonamide
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Frequently Asked Questions

What is the IUPAC name of methyl (5S)-3-(4-chlorophenyl)-2-phenyl-5-(trifluoromethyl)-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of methyl (5S)-3-(4-chlorophenyl)-2-phenyl-5-(trifluoromethyl)-1H-1,2,4-triazole-5-carboxylate (CID 40591786) is methyl (5S)-3-(4-chlorophenyl)-2-phenyl-5-(trifluoromethyl)-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for methyl (5S)-3-(4-chlorophenyl)-2-phenyl-5-(trifluoromethyl)-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for methyl (5S)-3-(4-chlorophenyl)-2-phenyl-5-(trifluoromethyl)-1H-1,2,4-triazole-5-carboxylate is COC(=O)[C@]1(C(F)(F)F)N=C(c2ccc(Cl)cc2)N(c2ccccc2)N1.
What is the InChIKey of methyl (5S)-3-(4-chlorophenyl)-2-phenyl-5-(trifluoromethyl)-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is NXVKTQIHYFBOPI-INIZCTEOSA-N. The full InChI is InChI=1S/C17H13ClF3N3O2/c1-26-15(25)16(17(19,20)21)22-14(11-7-9-12(18)10-8-11)24(23-16)13-5-3-2-4-6-13/h2-10,23H,1H3/t16-/m0/s1.
What are the key properties of methyl (5S)-3-(4-chlorophenyl)-2-phenyl-5-(trifluoromethyl)-1H-1,2,4-triazole-5-carboxylate?
methyl (5S)-3-(4-chlorophenyl)-2-phenyl-5-(trifluoromethyl)-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 383.76 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-3-(4-chlorophenyl)-2-phenyl-5-(trifluoromethyl)-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 40591786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).