(2S)-N-(3-methylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

C16H16N4OS2 — CID 7456909

IUPAC(2S)-N-(3-methylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1cccc(NC(=O)[C@H](C)Sc2n[nH]c(-c3cccs3)n2)c1
InChIInChI=1S/C16H16N4OS2/c1-10-5-3-6-12(9-10)17-15(21)11(2)23-16-18-14(19-20-16)13-7-4-8-22-13/h3-9,11H,1-2H3,(H,17,21)(H,18,19,20)/t11-/m0/s1
InChIKeyLOQLRMFSSRQHCT-NSHDSACASA-N
MW344.47 g/mol
LogP3.96
Rot. Bonds5

About (2S)-N-(3-methylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2S)-N-(3-methylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 7456909) has the molecular formula C16H16N4OS2 and a molecular weight of 344.47 g/mol. Its IUPAC name is (2S)-N-(3-methylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(3-methylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID7456909
Molecular FormulaC16H16N4OS2
Molecular Weight344.47 g/mol
Exact Mass344.08
IUPAC Name(2S)-N-(3-methylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1cccc(NC(=O)[C@H](C)Sc2n[nH]c(-c3cccs3)n2)c1
InChIInChI=1S/C16H16N4OS2/c1-10-5-3-6-12(9-10)17-15(21)11(2)23-16-18-14(19-20-16)13-7-4-8-22-13/h3-9,11H,1-2H3,(H,17,21)(H,18,19,20)/t11-/m0/s1
InChIKeyLOQLRMFSSRQHCT-NSHDSACASA-N
XLogP3.96
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.47
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-methylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(3-methylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 7456909) is (2S)-N-(3-methylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(3-methylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(3-methylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is Cc1cccc(NC(=O)[C@H](C)Sc2n[nH]c(-c3cccs3)n2)c1.
What is the InChIKey of (2S)-N-(3-methylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is LOQLRMFSSRQHCT-NSHDSACASA-N. The full InChI is InChI=1S/C16H16N4OS2/c1-10-5-3-6-12(9-10)17-15(21)11(2)23-16-18-14(19-20-16)13-7-4-8-22-13/h3-9,11H,1-2H3,(H,17,21)(H,18,19,20)/t11-/m0/s1.
What are the key properties of (2S)-N-(3-methylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-(3-methylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 344.47 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-methylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 7456909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).