N-[2-(5-oxo-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]acetamide

C14H14N4O2S — CID 135525014

IUPACN-[2-(5-oxo-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]acetamide
SMILESC=CCSc1nnc(-c2ccccc2NC(C)=O)c(=O)[nH]1
InChIInChI=1S/C14H14N4O2S/c1-3-8-21-14-16-13(20)12(17-18-14)10-6-4-5-7-11(10)15-9(2)19/h3-7H,1,8H2,2H3,(H,15,19)(H,16,18,20)
InChIKeyZUFJHULEMFYHKP-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.07
Rot. Bonds5

About N-[2-(5-oxo-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]acetamide

N-[2-(5-oxo-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]acetamide (PubChem CID 135525014) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is N-[2-(5-oxo-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-(5-oxo-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]acetamide
PubChem CID135525014
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC NameN-[2-(5-oxo-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]acetamide
SMILESC=CCSc1nnc(-c2ccccc2NC(C)=O)c(=O)[nH]1
InChIInChI=1S/C14H14N4O2S/c1-3-8-21-14-16-13(20)12(17-18-14)10-6-4-5-7-11(10)15-9(2)19/h3-7H,1,8H2,2H3,(H,15,19)(H,16,18,20)
InChIKeyZUFJHULEMFYHKP-UHFFFAOYSA-N
XLogP2.07
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-oxo-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]acetamide?
The IUPAC name of N-[2-(5-oxo-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]acetamide (CID 135525014) is N-[2-(5-oxo-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]acetamide.
What is the SMILES notation for N-[2-(5-oxo-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]acetamide?
The canonical SMILES for N-[2-(5-oxo-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]acetamide is C=CCSc1nnc(-c2ccccc2NC(C)=O)c(=O)[nH]1.
What is the InChIKey of N-[2-(5-oxo-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]acetamide?
The InChIKey is ZUFJHULEMFYHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c1-3-8-21-14-16-13(20)12(17-18-14)10-6-4-5-7-11(10)15-9(2)19/h3-7H,1,8H2,2H3,(H,15,19)(H,16,18,20).
What are the key properties of N-[2-(5-oxo-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]acetamide?
N-[2-(5-oxo-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]acetamide has a molecular weight of 302.36 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-oxo-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-6-yl)phenyl]acetamide is sourced from PubChem (CID 135525014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).