(2S)-N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C14H14ClF3N4O2S — CID 2533075

IUPAC(2S)-N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1nnc(C(F)(F)F)n1C
InChIInChI=1S/C14H14ClF3N4O2S/c1-7(25-13-21-20-12(22(13)2)14(16,17)18)11(23)19-9-6-8(15)4-5-10(9)24-3/h4-7H,1-3H3,(H,19,23)/t7-/m0/s1
InChIKeyMWSFXRVVSIIGJP-ZETCQYMHSA-N
MW394.81 g/mol
LogP3.62
Rot. Bonds5

About (2S)-N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 2533075) has the molecular formula C14H14ClF3N4O2S and a molecular weight of 394.81 g/mol. Its IUPAC name is (2S)-N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID2533075
Molecular FormulaC14H14ClF3N4O2S
Molecular Weight394.81 g/mol
Exact Mass394.05
IUPAC Name(2S)-N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1nnc(C(F)(F)F)n1C
InChIInChI=1S/C14H14ClF3N4O2S/c1-7(25-13-21-20-12(22(13)2)14(16,17)18)11(23)19-9-6-8(15)4-5-10(9)24-3/h4-7H,1-3H3,(H,19,23)/t7-/m0/s1
InChIKeyMWSFXRVVSIIGJP-ZETCQYMHSA-N
XLogP3.62
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.81
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7426825
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CID 8937367
(2R)-N-(2-ethoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8937546
N-[1-(2,4-dichlorophenyl)ethyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42977579
(2S)-N-(2-chloro-4-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9117422
N-(5-chloro-2-methoxyphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 134026484
(2R)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 7273207
2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 44640765
(2S)-N-(5-chloro-2-methoxyphenyl)-2-(2,6-dichlorophenyl)sulfanylpropanamide
CID 7466943
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
CID 7415744
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 7760225
N-(5-chloro-2-methoxyphenyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112783445

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 2533075) is (2S)-N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1nnc(C(F)(F)F)n1C.
What is the InChIKey of (2S)-N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is MWSFXRVVSIIGJP-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H14ClF3N4O2S/c1-7(25-13-21-20-12(22(13)2)14(16,17)18)11(23)19-9-6-8(15)4-5-10(9)24-3/h4-7H,1-3H3,(H,19,23)/t7-/m0/s1.
What are the key properties of (2S)-N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 394.81 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 2533075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).