N-(3-chloro-2-methylphenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide

C19H17ClN4O2S — CID 136687702

IUPACN-(3-chloro-2-methylphenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
SMILESCc1c(Cl)cccc1NC(=O)C(C)Sc1nnc(-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C19H17ClN4O2S/c1-11-14(20)9-6-10-15(11)21-17(25)12(2)27-19-22-18(26)16(23-24-19)13-7-4-3-5-8-13/h3-10,12H,1-2H3,(H,21,25)(H,22,24,26)
InChIKeyFPANWEANWLMGLG-UHFFFAOYSA-N
MW400.89 g/mol
LogP3.91
Rot. Bonds5

About N-(3-chloro-2-methylphenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide

N-(3-chloro-2-methylphenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide (PubChem CID 136687702) has the molecular formula C19H17ClN4O2S and a molecular weight of 400.89 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
PubChem CID136687702
Molecular FormulaC19H17ClN4O2S
Molecular Weight400.89 g/mol
Exact Mass400.08
IUPAC NameN-(3-chloro-2-methylphenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
SMILESCc1c(Cl)cccc1NC(=O)C(C)Sc1nnc(-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C19H17ClN4O2S/c1-11-14(20)9-6-10-15(11)21-17(25)12(2)27-19-22-18(26)16(23-24-19)13-7-4-3-5-8-13/h3-10,12H,1-2H3,(H,21,25)(H,22,24,26)
InChIKeyFPANWEANWLMGLG-UHFFFAOYSA-N
XLogP3.91
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,6-dimethylphenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 136687757
N-(4-chlorophenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 136687701
(2S)-N-(3-chloro-2-methylphenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanamide
CID 136829326
N-[2-[3-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]benzamide
CID 135969735
(2R)-N-(3-chloro-2-methylphenyl)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135552766
2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide
CID 23942539
(2S)-2-[[6-(2-acetamidophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-ethylphenyl)propanamide
CID 136777251
2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-phenylpropanamide
CID 135417581
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
(2R)-2-[[6-(2-acetamidophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 136776780
(2R)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 136783780
(2R)-N-(3-chloro-2-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8888554

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide (CID 136687702) is N-(3-chloro-2-methylphenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide is Cc1c(Cl)cccc1NC(=O)C(C)Sc1nnc(-c2ccccc2)c(=O)[nH]1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide?
The InChIKey is FPANWEANWLMGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2S/c1-11-14(20)9-6-10-15(11)21-17(25)12(2)27-19-22-18(26)16(23-24-19)13-7-4-3-5-8-13/h3-10,12H,1-2H3,(H,21,25)(H,22,24,26).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide?
N-(3-chloro-2-methylphenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide has a molecular weight of 400.89 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 136687702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).