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

C12H11ClN4O2S — CID 135552195

IUPAC(2R)-N-(4-chlorophenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
SMILESC[C@@H](Sc1nncc(=O)[nH]1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H11ClN4O2S/c1-7(20-12-16-10(18)6-14-17-12)11(19)15-9-4-2-8(13)3-5-9/h2-7H,1H3,(H,15,19)(H,16,17,18)/t7-/m1/s1
InChIKeySYMRTUZSZIDTQW-SSDOTTSWSA-N
MW310.77 g/mol
LogP1.94
Rot. Bonds4

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

(2R)-N-(4-chlorophenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide (PubChem CID 135552195) has the molecular formula C12H11ClN4O2S and a molecular weight of 310.77 g/mol. Its IUPAC name is (2R)-N-(4-chlorophenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(4-chlorophenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
PubChem CID135552195
Molecular FormulaC12H11ClN4O2S
Molecular Weight310.77 g/mol
Exact Mass310.03
IUPAC Name(2R)-N-(4-chlorophenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
SMILESC[C@@H](Sc1nncc(=O)[nH]1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H11ClN4O2S/c1-7(20-12-16-10(18)6-14-17-12)11(19)15-9-4-2-8(13)3-5-9/h2-7H,1H3,(H,15,19)(H,16,17,18)/t7-/m1/s1
InChIKeySYMRTUZSZIDTQW-SSDOTTSWSA-N
XLogP1.94
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.77
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-N-(4-chlorophenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide with MolForge

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Related Compounds

N-(4-chlorophenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 135667371
N-(4-chlorophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136797556
N-(4-chlorophenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 136687701
(2S)-N-(2,4-dimethylphenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 135552201
(2S)-N-(2-methoxyphenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 135552196
methyl 2-[2-[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135734702
(2R)-N-(3,5-dichlorophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 7575861
N-(4-chlorophenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 136683919
(2R)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-phenylpropanamide
CID 7575727
(2S)-N-(4-chlorophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 7820552
(2R)-N-(3-chlorophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135853449
(2R)-N-(4-chlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide
CID 975208

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-chlorophenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-(4-chlorophenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide (CID 135552195) is (2R)-N-(4-chlorophenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(4-chlorophenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(4-chlorophenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide is C[C@@H](Sc1nncc(=O)[nH]1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of (2R)-N-(4-chlorophenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide?
The InChIKey is SYMRTUZSZIDTQW-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H11ClN4O2S/c1-7(20-12-16-10(18)6-14-17-12)11(19)15-9-4-2-8(13)3-5-9/h2-7H,1H3,(H,15,19)(H,16,17,18)/t7-/m1/s1.
What are the key properties of (2R)-N-(4-chlorophenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide?
(2R)-N-(4-chlorophenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide has a molecular weight of 310.77 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-chlorophenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 135552195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).