(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide

C11H11ClFN5OS — CID 8010411

IUPAC(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide
SMILESC[C@H](Sc1n[nH]c(N)n1)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C11H11ClFN5OS/c1-5(20-11-16-10(14)17-18-11)9(19)15-8-3-2-6(13)4-7(8)12/h2-5H,1H3,(H,15,19)(H3,14,16,17,18)/t5-/m0/s1
InChIKeyDLIQILIEAYBRPG-YFKPBYRVSA-N
MW315.76 g/mol
LogP2.30
Rot. Bonds4

About (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide

(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide (PubChem CID 8010411) has the molecular formula C11H11ClFN5OS and a molecular weight of 315.76 g/mol. Its IUPAC name is (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide
PubChem CID8010411
Molecular FormulaC11H11ClFN5OS
Molecular Weight315.76 g/mol
Exact Mass315.04
IUPAC Name(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide
SMILESC[C@H](Sc1n[nH]c(N)n1)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C11H11ClFN5OS/c1-5(20-11-16-10(14)17-18-11)9(19)15-8-3-2-6(13)4-7(8)12/h2-5H,1H3,(H,15,19)(H3,14,16,17,18)/t5-/m0/s1
InChIKeyDLIQILIEAYBRPG-YFKPBYRVSA-N
XLogP2.30
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide with MolForge

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Related Compounds

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2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-2-methylphenyl)acetamide
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N-(3-chlorophenyl)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
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2-[(5-amino-4-phenyl-4H-1,2,4-triazol-3-yl)thio]-N-(3-chloro-4-fluorophenyl)acetamide
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N-(2-chlorophenyl)-2-[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
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2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
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2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide
CID 2586610
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
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2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 4596904
N-(2-chlorophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
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2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide?
The IUPAC name of (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide (CID 8010411) is (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide is C[C@H](Sc1n[nH]c(N)n1)C(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide?
The InChIKey is DLIQILIEAYBRPG-YFKPBYRVSA-N. The full InChI is InChI=1S/C11H11ClFN5OS/c1-5(20-11-16-10(14)17-18-11)9(19)15-8-3-2-6(13)4-7(8)12/h2-5H,1H3,(H,15,19)(H3,14,16,17,18)/t5-/m0/s1.
What are the key properties of (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide?
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide has a molecular weight of 315.76 g/mol, XLogP of 2.30, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide is sourced from PubChem (CID 8010411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).