(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide

C11H10Cl3N5OS — CID 2340259

IUPAC(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
SMILESC[C@@H](Sc1n[nH]c(N)n1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H10Cl3N5OS/c1-4(21-11-17-10(15)18-19-11)9(20)16-8-3-6(13)5(12)2-7(8)14/h2-4H,1H3,(H,16,20)(H3,15,17,18,19)/t4-/m1/s1
InChIKeyRTQXABLKXQDXIE-SCSAIBSYSA-N
MW366.66 g/mol
LogP3.47
Rot. Bonds4

About (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide

(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide (PubChem CID 2340259) has the molecular formula C11H10Cl3N5OS and a molecular weight of 366.66 g/mol. Its IUPAC name is (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
PubChem CID2340259
Molecular FormulaC11H10Cl3N5OS
Molecular Weight366.66 g/mol
Exact Mass364.97
IUPAC Name(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
SMILESC[C@@H](Sc1n[nH]c(N)n1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H10Cl3N5OS/c1-4(21-11-17-10(15)18-19-11)9(20)16-8-3-6(13)5(12)2-7(8)14/h2-4H,1H3,(H,16,20)(H3,15,17,18,19)/t4-/m1/s1
InChIKeyRTQXABLKXQDXIE-SCSAIBSYSA-N
XLogP3.47
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.66
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylpropanamide
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(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
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(2R)-N-(2,4-dichlorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
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N-(2-amino-4,6-dichlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 61345279
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide
CID 43212635
methyl 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(3,4-dichlorophenyl)acetate
CID 154754322
(2S)-N-(2-chlorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
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(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide?
The IUPAC name of (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide (CID 2340259) is (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide.
What is the SMILES notation for (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide?
The canonical SMILES for (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide is C[C@@H](Sc1n[nH]c(N)n1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide?
The InChIKey is RTQXABLKXQDXIE-SCSAIBSYSA-N. The full InChI is InChI=1S/C11H10Cl3N5OS/c1-4(21-11-17-10(15)18-19-11)9(20)16-8-3-6(13)5(12)2-7(8)14/h2-4H,1H3,(H,16,20)(H3,15,17,18,19)/t4-/m1/s1.
What are the key properties of (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide?
(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide has a molecular weight of 366.66 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide is sourced from PubChem (CID 2340259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).