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

C12H11Cl3N4OS — CID 2339958

IUPAC(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
SMILESC[C@H](Sc1nncn1C)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H11Cl3N4OS/c1-6(21-12-18-16-5-19(12)2)11(20)17-10-4-8(14)7(13)3-9(10)15/h3-6H,1-2H3,(H,17,20)/t6-/m0/s1
InChIKeySHOJPICCUPBPSD-LURJTMIESA-N
MW365.67 g/mol
LogP3.89
Rot. Bonds4

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

(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide (PubChem CID 2339958) has the molecular formula C12H11Cl3N4OS and a molecular weight of 365.67 g/mol. Its IUPAC name is (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
PubChem CID2339958
Molecular FormulaC12H11Cl3N4OS
Molecular Weight365.67 g/mol
Exact Mass363.97
IUPAC Name(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
SMILESC[C@H](Sc1nncn1C)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H11Cl3N4OS/c1-6(21-12-18-16-5-19(12)2)11(20)17-10-4-8(14)7(13)3-9(10)15/h3-6H,1-2H3,(H,17,20)/t6-/m0/s1
InChIKeySHOJPICCUPBPSD-LURJTMIESA-N
XLogP3.89
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.67
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
CID 16529694
N-(5-chloro-2-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46625154
N-(2,4-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51236371
(2R)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2521377
(2R)-N-(2-methoxy-5-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8977829
(2R)-N-(4-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2513738
(2R)-N-(2,6-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8977951
N-(4-iodophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46526064
N-tert-butyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46625144
(2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2489816
(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylpropanamide
CID 7831627
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9378540

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide?
The IUPAC name of (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide (CID 2339958) is (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide?
The canonical SMILES for (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide is C[C@H](Sc1nncn1C)C(=O)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide?
The InChIKey is SHOJPICCUPBPSD-LURJTMIESA-N. The full InChI is InChI=1S/C12H11Cl3N4OS/c1-6(21-12-18-16-5-19(12)2)11(20)17-10-4-8(14)7(13)3-9(10)15/h3-6H,1-2H3,(H,17,20)/t6-/m0/s1.
What are the key properties of (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide?
(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide has a molecular weight of 365.67 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide is sourced from PubChem (CID 2339958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).