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

C15H18N6O3S — CID 25348902

IUPAC(2R)-2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@@H](C)Sc1nncn1-c1cccc(NC(C)=O)c1
InChIInChI=1S/C15H18N6O3S/c1-9(13(23)19-14(24)16-3)25-15-20-17-8-21(15)12-6-4-5-11(7-12)18-10(2)22/h4-9H,1-3H3,(H,18,22)(H2,16,19,23,24)/t9-/m1/s1
InChIKeyHHNKVOYPCAGKLP-SECBINFHSA-N
MW362.42 g/mol
LogP1.16
Rot. Bonds5

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

(2R)-2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide (PubChem CID 25348902) has the molecular formula C15H18N6O3S and a molecular weight of 362.42 g/mol. Its IUPAC name is (2R)-2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
PubChem CID25348902
Molecular FormulaC15H18N6O3S
Molecular Weight362.42 g/mol
Exact Mass362.12
IUPAC Name(2R)-2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@@H](C)Sc1nncn1-c1cccc(NC(C)=O)c1
InChIInChI=1S/C15H18N6O3S/c1-9(13(23)19-14(24)16-3)25-15-20-17-8-21(15)12-6-4-5-11(7-12)18-10(2)22/h4-9H,1-3H3,(H,18,22)(H2,16,19,23,24)/t9-/m1/s1
InChIKeyHHNKVOYPCAGKLP-SECBINFHSA-N
XLogP1.16
TPSA118.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide
CID 46574256
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-acetylphenyl)propanamide
CID 46574168
(2S)-2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 25345606
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 55567914
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 55569321
(2R)-2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 51934612
(2S)-2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 25345802
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide
CID 46574296
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide
CID 46574453
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 55569442
(2R)-N-(3-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2553422
N-[(2,4-dimethylphenyl)carbamoyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 134038781

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
The IUPAC name of (2R)-2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide (CID 25348902) is (2R)-2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for (2R)-2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
The canonical SMILES for (2R)-2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)[C@@H](C)Sc1nncn1-c1cccc(NC(C)=O)c1.
What is the InChIKey of (2R)-2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
The InChIKey is HHNKVOYPCAGKLP-SECBINFHSA-N. The full InChI is InChI=1S/C15H18N6O3S/c1-9(13(23)19-14(24)16-3)25-15-20-17-8-21(15)12-6-4-5-11(7-12)18-10(2)22/h4-9H,1-3H3,(H,18,22)(H2,16,19,23,24)/t9-/m1/s1.
What are the key properties of (2R)-2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
(2R)-2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide has a molecular weight of 362.42 g/mol, XLogP of 1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 25348902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).