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

C18H15ClN4O2S — CID 136687701

IUPACN-(4-chlorophenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
SMILESCC(Sc1nnc(-c2ccccc2)c(=O)[nH]1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN4O2S/c1-11(16(24)20-14-9-7-13(19)8-10-14)26-18-21-17(25)15(22-23-18)12-5-3-2-4-6-12/h2-11H,1H3,(H,20,24)(H,21,23,25)
InChIKeyLGPHMKRDMSNZAO-UHFFFAOYSA-N
MW386.86 g/mol
LogP3.60
Rot. Bonds5

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

N-(4-chlorophenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide (PubChem CID 136687701) has the molecular formula C18H15ClN4O2S and a molecular weight of 386.86 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
PubChem CID136687701
Molecular FormulaC18H15ClN4O2S
Molecular Weight386.86 g/mol
Exact Mass386.06
IUPAC NameN-(4-chlorophenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
SMILESCC(Sc1nnc(-c2ccccc2)c(=O)[nH]1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN4O2S/c1-11(16(24)20-14-9-7-13(19)8-10-14)26-18-21-17(25)15(22-23-18)12-5-3-2-4-6-12/h2-11H,1H3,(H,20,24)(H,21,23,25)
InChIKeyLGPHMKRDMSNZAO-UHFFFAOYSA-N
XLogP3.60
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 53.60
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-(3-chloro-2-methylphenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 136687702
2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-phenylpropanamide
CID 135417581
(2R)-N-(4-chlorophenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 135552195
N-(4-chlorophenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 135667371
(2R)-2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 136702343
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 135667079
4-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanoylamino]benzoic acid
CID 23942557
N-(4-chlorophenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 136683919
(2R)-N-(4-ethylphenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 135552583
N-(3,5-dichlorophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136686094
(2R)-N-(3-chloro-4-methoxyphenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136902250

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(4-chlorophenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide (CID 136687701) is N-(4-chlorophenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide is CC(Sc1nnc(-c2ccccc2)c(=O)[nH]1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide?
The InChIKey is LGPHMKRDMSNZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O2S/c1-11(16(24)20-14-9-7-13(19)8-10-14)26-18-21-17(25)15(22-23-18)12-5-3-2-4-6-12/h2-11H,1H3,(H,20,24)(H,21,23,25).
What are the key properties of N-(4-chlorophenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide?
N-(4-chlorophenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide has a molecular weight of 386.86 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 136687701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).