(2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide

C18H14ClF3N4OS — CID 41001197

IUPAC(2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
SMILESCn1cnnc1S[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1
InChIInChI=1S/C18H14ClF3N4OS/c1-26-10-23-25-17(26)28-15(11-5-3-2-4-6-11)16(27)24-14-8-7-12(19)9-13(14)18(20,21)22/h2-10,15H,1H3,(H,24,27)/t15-/m0/s1
InChIKeyKQZQSZWDGSGSIE-HNNXBMFYSA-N
MW426.85 g/mol
LogP4.96
Rot. Bonds5

About (2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide

(2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide (PubChem CID 41001197) has the molecular formula C18H14ClF3N4OS and a molecular weight of 426.85 g/mol. Its IUPAC name is (2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
PubChem CID41001197
Molecular FormulaC18H14ClF3N4OS
Molecular Weight426.85 g/mol
Exact Mass426.05
IUPAC Name(2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
SMILESCn1cnnc1S[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1
InChIInChI=1S/C18H14ClF3N4OS/c1-26-10-23-25-17(26)28-15(11-5-3-2-4-6-11)16(27)24-14-8-7-12(19)9-13(14)18(20,21)22/h2-10,15H,1H3,(H,24,27)/t15-/m0/s1
InChIKeyKQZQSZWDGSGSIE-HNNXBMFYSA-N
XLogP4.96
TPSA59.81 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 ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-phenyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 4967877
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,2-diphenylacetamide
CID 46658289
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-phenylacetamide
CID 5237403
(2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(4-methylquinolin-2-yl)sulfanyl-2-phenylacetamide
CID 2423301
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 8949300
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24573504
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24600704
(2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-phenyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40919726
4-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22786408
3-chloro-N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21170728
N-(3-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
CID 5110828
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 55421914

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide?
The IUPAC name of (2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide (CID 41001197) is (2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide.
What is the SMILES notation for (2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide?
The canonical SMILES for (2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide is Cn1cnnc1S[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1.
What is the InChIKey of (2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide?
The InChIKey is KQZQSZWDGSGSIE-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H14ClF3N4OS/c1-26-10-23-25-17(26)28-15(11-5-3-2-4-6-11)16(27)24-14-8-7-12(19)9-13(14)18(20,21)22/h2-10,15H,1H3,(H,24,27)/t15-/m0/s1.
What are the key properties of (2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide?
(2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide has a molecular weight of 426.85 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 41001197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).