(2S)-N-(2,4-dimethylphenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide

C14H16N4O2S — CID 135552201

IUPAC(2S)-N-(2,4-dimethylphenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
SMILESCc1ccc(NC(=O)[C@H](C)Sc2nncc(=O)[nH]2)c(C)c1
InChIInChI=1S/C14H16N4O2S/c1-8-4-5-11(9(2)6-8)16-13(20)10(3)21-14-17-12(19)7-15-18-14/h4-7,10H,1-3H3,(H,16,20)(H,17,18,19)/t10-/m0/s1
InChIKeyHKEIHKNKRFYABW-JTQLQIEISA-N
MW304.38 g/mol
LogP1.90
Rot. Bonds4

About (2S)-N-(2,4-dimethylphenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide

(2S)-N-(2,4-dimethylphenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide (PubChem CID 135552201) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is (2S)-N-(2,4-dimethylphenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2,4-dimethylphenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
PubChem CID135552201
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name(2S)-N-(2,4-dimethylphenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
SMILESCc1ccc(NC(=O)[C@H](C)Sc2nncc(=O)[nH]2)c(C)c1
InChIInChI=1S/C14H16N4O2S/c1-8-4-5-11(9(2)6-8)16-13(20)10(3)21-14-17-12(19)7-15-18-14/h4-7,10H,1-3H3,(H,16,20)(H,17,18,19)/t10-/m0/s1
InChIKeyHKEIHKNKRFYABW-JTQLQIEISA-N
XLogP1.90
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(2-methoxyphenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 135552196
N-(4-chlorophenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 135667371
(2R)-N-(4-chlorophenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 135552195
(2R)-N-(2,4-dimethylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 135888776
N-[2-[3-[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]-2-methylpropanamide
CID 136777231
(2S)-N-(2,5-dimethylphenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 7575933
(2R)-N-(2,5-dimethylphenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 7575932
N-(2,4-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51236371
(2R)-N-(2,4-dimethylphenyl)-2-phenylsulfanylpropanamide
CID 846798
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 7743321
(2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 135552745
N-(2,4-dimethylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 44640029

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,4-dimethylphenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(2,4-dimethylphenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide (CID 135552201) is (2S)-N-(2,4-dimethylphenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(2,4-dimethylphenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(2,4-dimethylphenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide is Cc1ccc(NC(=O)[C@H](C)Sc2nncc(=O)[nH]2)c(C)c1.
What is the InChIKey of (2S)-N-(2,4-dimethylphenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide?
The InChIKey is HKEIHKNKRFYABW-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-8-4-5-11(9(2)6-8)16-13(20)10(3)21-14-17-12(19)7-15-18-14/h4-7,10H,1-3H3,(H,16,20)(H,17,18,19)/t10-/m0/s1.
What are the key properties of (2S)-N-(2,4-dimethylphenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide?
(2S)-N-(2,4-dimethylphenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide has a molecular weight of 304.38 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,4-dimethylphenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 135552201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).