5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-triazol-3-one

C21H14ClF6N5O2S — CID 86690916

IUPAC5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-triazol-3-one
SMILESO=c1n(Cc2nnc(-c3ccccc3C(F)(F)F)s2)nc(-c2ccc(Cl)cc2)n1C[C@H](O)C(F)(F)F
InChIInChI=1S/C21H14ClF6N5O2S/c22-12-7-5-11(6-8-12)17-31-33(19(35)32(17)9-15(34)21(26,27)28)10-16-29-30-18(36-16)13-3-1-2-4-14(13)20(23,24)25/h1-8,15,34H,9-10H2/t15-/m0/s1
InChIKeyGRJNKBDCMVJZIA-HNNXBMFYSA-N
MW549.88 g/mol
LogP4.87
Rot. Bonds6

About 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-triazol-3-one

5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 86690916) has the molecular formula C21H14ClF6N5O2S and a molecular weight of 549.88 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-triazol-3-one
PubChem CID86690916
Molecular FormulaC21H14ClF6N5O2S
Molecular Weight549.88 g/mol
Exact Mass549.05
IUPAC Name5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-triazol-3-one
SMILESO=c1n(Cc2nnc(-c3ccccc3C(F)(F)F)s2)nc(-c2ccc(Cl)cc2)n1C[C@H](O)C(F)(F)F
InChIInChI=1S/C21H14ClF6N5O2S/c22-12-7-5-11(6-8-12)17-31-33(19(35)32(17)9-15(34)21(26,27)28)10-16-29-30-18(36-16)13-3-1-2-4-14(13)20(23,24)25/h1-8,15,34H,9-10H2/t15-/m0/s1
InChIKeyGRJNKBDCMVJZIA-HNNXBMFYSA-N
XLogP4.87
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.88
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-triazol-3-one (CID 86690916) is 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-triazol-3-one is O=c1n(Cc2nnc(-c3ccccc3C(F)(F)F)s2)nc(-c2ccc(Cl)cc2)n1C[C@H](O)C(F)(F)F.
What is the InChIKey of 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-triazol-3-one?
The InChIKey is GRJNKBDCMVJZIA-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H14ClF6N5O2S/c22-12-7-5-11(6-8-12)17-31-33(19(35)32(17)9-15(34)21(26,27)28)10-16-29-30-18(36-16)13-3-1-2-4-14(13)20(23,24)25/h1-8,15,34H,9-10H2/t15-/m0/s1.
What are the key properties of 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-triazol-3-one?
5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-triazol-3-one has a molecular weight of 549.88 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 86690916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).