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

C16H20N6O3S — CID 25345606

IUPAC(2S)-2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@H](C)Sc1nnc(C)n1-c1cccc(NC(C)=O)c1
InChIInChI=1S/C16H20N6O3S/c1-9(14(24)19-15(25)17-4)26-16-21-20-10(2)22(16)13-7-5-6-12(8-13)18-11(3)23/h5-9H,1-4H3,(H,18,23)(H2,17,19,24,25)/t9-/m0/s1
InChIKeyWHTZMTSYIPXYTC-VIFPVBQESA-N
MW376.44 g/mol
LogP1.47
Rot. Bonds5

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

(2S)-2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide (PubChem CID 25345606) has the molecular formula C16H20N6O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is (2S)-2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
PubChem CID25345606
Molecular FormulaC16H20N6O3S
Molecular Weight376.44 g/mol
Exact Mass376.13
IUPAC Name(2S)-2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@H](C)Sc1nnc(C)n1-c1cccc(NC(C)=O)c1
InChIInChI=1S/C16H20N6O3S/c1-9(14(24)19-15(25)17-4)26-16-21-20-10(2)22(16)13-7-5-6-12(8-13)18-11(3)23/h5-9H,1-4H3,(H,18,23)(H2,17,19,24,25)/t9-/m0/s1
InChIKeyWHTZMTSYIPXYTC-VIFPVBQESA-N
XLogP1.47
TPSA118.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 25345491
(2R)-2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 25348902
(2R)-N-methyl-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 37060851
2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 3140948
(2R)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 40719534
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(tert-butylcarbamoyl)propanamide
CID 46572532
N-[3-[3-methyl-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 133371071
2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-2-methyl-1-phenylpropyl]acetamide
CID 51934836
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide
CID 46574256
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4815371
2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 55589616
2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)carbamoyl]acetamide
CID 55570691

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
The IUPAC name of (2S)-2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide (CID 25345606) is (2S)-2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for (2S)-2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
The canonical SMILES for (2S)-2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)[C@H](C)Sc1nnc(C)n1-c1cccc(NC(C)=O)c1.
What is the InChIKey of (2S)-2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
The InChIKey is WHTZMTSYIPXYTC-VIFPVBQESA-N. The full InChI is InChI=1S/C16H20N6O3S/c1-9(14(24)19-15(25)17-4)26-16-21-20-10(2)22(16)13-7-5-6-12(8-13)18-11(3)23/h5-9H,1-4H3,(H,18,23)(H2,17,19,24,25)/t9-/m0/s1.
What are the key properties of (2S)-2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
(2S)-2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide has a molecular weight of 376.44 g/mol, XLogP of 1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 25345606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).