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

C13H11ClF3N5O3S — CID 9117422

IUPAC(2S)-N-(2-chloro-4-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(C(F)(F)F)n1C)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H11ClF3N5O3S/c1-6(26-12-20-19-11(21(12)2)13(15,16)17)10(23)18-9-4-3-7(22(24)25)5-8(9)14/h3-6H,1-2H3,(H,18,23)/t6-/m0/s1
InChIKeyHURHZYSTBWSHAR-LURJTMIESA-N
MW409.78 g/mol
LogP3.51
Rot. Bonds5

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

(2S)-N-(2-chloro-4-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 9117422) has the molecular formula C13H11ClF3N5O3S and a molecular weight of 409.78 g/mol. Its IUPAC name is (2S)-N-(2-chloro-4-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-chloro-4-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID9117422
Molecular FormulaC13H11ClF3N5O3S
Molecular Weight409.78 g/mol
Exact Mass409.02
IUPAC Name(2S)-N-(2-chloro-4-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(C(F)(F)F)n1C)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H11ClF3N5O3S/c1-6(26-12-20-19-11(21(12)2)13(15,16)17)10(23)18-9-4-3-7(22(24)25)5-8(9)14/h3-6H,1-2H3,(H,18,23)/t6-/m0/s1
InChIKeyHURHZYSTBWSHAR-LURJTMIESA-N
XLogP3.51
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.78
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
CID 7907611
(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide
CID 51875504
N-(2-chloro-4-nitrophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42974258
N-(2-chloro-4-nitrophenyl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43029913
(2S)-N-(2,4-dimethylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8937367
(2R)-N-(2-chloro-4-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide
CID 40795462
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2533075
(2S)-2-(1-methyltetrazol-5-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 8021952
(2S)-N-(2-chloro-5-nitrophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41165846
N-(2-chloro-5-nitrophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18078030
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-nitrophenyl)propanamide
CID 42974389
N-(2-chloro-4-nitrophenyl)-2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 16961420

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-chloro-4-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(2-chloro-4-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 9117422) is (2S)-N-(2-chloro-4-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(2-chloro-4-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(2-chloro-4-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is C[C@H](Sc1nnc(C(F)(F)F)n1C)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of (2S)-N-(2-chloro-4-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is HURHZYSTBWSHAR-LURJTMIESA-N. The full InChI is InChI=1S/C13H11ClF3N5O3S/c1-6(26-12-20-19-11(21(12)2)13(15,16)17)10(23)18-9-4-3-7(22(24)25)5-8(9)14/h3-6H,1-2H3,(H,18,23)/t6-/m0/s1.
What are the key properties of (2S)-N-(2-chloro-4-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-(2-chloro-4-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 409.78 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-chloro-4-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 9117422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).