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

C19H18N4O2S — CID 135427543

IUPACN-[2-(3-benzylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]propanamide
SMILESCCC(=O)Nc1ccccc1-c1nnc(SCc2ccccc2)[nH]c1=O
InChIInChI=1S/C19H18N4O2S/c1-2-16(24)20-15-11-7-6-10-14(15)17-18(25)21-19(23-22-17)26-12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,20,24)(H,21,23,25)
InChIKeyBVDUUBVULFMAJH-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.47
Rot. Bonds6

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

N-[2-(3-benzylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]propanamide (PubChem CID 135427543) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is N-[2-(3-benzylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]propanamide.

Molecular Properties

Compound NameN-[2-(3-benzylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]propanamide
PubChem CID135427543
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC NameN-[2-(3-benzylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]propanamide
SMILESCCC(=O)Nc1ccccc1-c1nnc(SCc2ccccc2)[nH]c1=O
InChIInChI=1S/C19H18N4O2S/c1-2-16(24)20-15-11-7-6-10-14(15)17-18(25)21-19(23-22-17)26-12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,20,24)(H,21,23,25)
InChIKeyBVDUUBVULFMAJH-UHFFFAOYSA-N
XLogP3.47
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-benzylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]propanamide?
The IUPAC name of N-[2-(3-benzylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]propanamide (CID 135427543) is N-[2-(3-benzylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]propanamide.
What is the SMILES notation for N-[2-(3-benzylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]propanamide?
The canonical SMILES for N-[2-(3-benzylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]propanamide is CCC(=O)Nc1ccccc1-c1nnc(SCc2ccccc2)[nH]c1=O.
What is the InChIKey of N-[2-(3-benzylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]propanamide?
The InChIKey is BVDUUBVULFMAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-2-16(24)20-15-11-7-6-10-14(15)17-18(25)21-19(23-22-17)26-12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,20,24)(H,21,23,25).
What are the key properties of N-[2-(3-benzylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]propanamide?
N-[2-(3-benzylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]propanamide has a molecular weight of 366.45 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-benzylsulfanyl-5-oxo-4H-1,2,4-triazin-6-yl)phenyl]propanamide is sourced from PubChem (CID 135427543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).