(2R)-2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

C18H14ClF3N4OS — CID 2609574

IUPAC(2R)-2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@@H](Sc1nnc(-c2ccccc2Cl)n1-c1cccc(C(F)(F)F)c1)C(N)=O
InChIInChI=1S/C18H14ClF3N4OS/c1-10(15(23)27)28-17-25-24-16(13-7-2-3-8-14(13)19)26(17)12-6-4-5-11(9-12)18(20,21)22/h2-10H,1H3,(H2,23,27)/t10-/m1/s1
InChIKeyNLEGCOZKEQZSHN-SNVBAGLBSA-N
MW426.85 g/mol
LogP4.57
Rot. Bonds5

About (2R)-2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 2609574) has the molecular formula C18H14ClF3N4OS and a molecular weight of 426.85 g/mol. Its IUPAC name is (2R)-2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID2609574
Molecular FormulaC18H14ClF3N4OS
Molecular Weight426.85 g/mol
Exact Mass426.05
IUPAC Name(2R)-2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@@H](Sc1nnc(-c2ccccc2Cl)n1-c1cccc(C(F)(F)F)c1)C(N)=O
InChIInChI=1S/C18H14ClF3N4OS/c1-10(15(23)27)28-17-25-24-16(13-7-2-3-8-14(13)19)26(17)12-6-4-5-11(9-12)18(20,21)22/h2-10H,1H3,(H2,23,27)/t10-/m1/s1
InChIKeyNLEGCOZKEQZSHN-SNVBAGLBSA-N
XLogP4.57
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.85
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 3319444
(2S)-2-[[5-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2602128
2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42970635
2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 2079096
2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yl-1,2-oxazol-5-yl)acetamide
CID 2475238
2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 3569173
(2S)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2601397
2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylpropanamide
CID 42977105
methyl (2R)-2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7112930
(2R)-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2578222
4-[[5-(2-chlorophenyl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 3878462
(2S)-2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2614209

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 2609574) is (2R)-2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is C[C@@H](Sc1nnc(-c2ccccc2Cl)n1-c1cccc(C(F)(F)F)c1)C(N)=O.
What is the InChIKey of (2R)-2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is NLEGCOZKEQZSHN-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H14ClF3N4OS/c1-10(15(23)27)28-17-25-24-16(13-7-2-3-8-14(13)19)26(17)12-6-4-5-11(9-12)18(20,21)22/h2-10H,1H3,(H2,23,27)/t10-/m1/s1.
What are the key properties of (2R)-2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 426.85 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 2609574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).