4-amino-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one

C12H11ClN4O2S — CID 7196703

IUPAC4-amino-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one
SMILESCc1nnc(SCC(=O)c2ccc(Cl)cc2)n(N)c1=O
InChIInChI=1S/C12H11ClN4O2S/c1-7-11(19)17(14)12(16-15-7)20-6-10(18)8-2-4-9(13)5-3-8/h2-5H,6,14H2,1H3
InChIKeyHXNQDCULQIWFTQ-UHFFFAOYSA-N
MW310.77 g/mol
LogP1.29
Rot. Bonds4

About 4-amino-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one

4-amino-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one (PubChem CID 7196703) has the molecular formula C12H11ClN4O2S and a molecular weight of 310.77 g/mol. Its IUPAC name is 4-amino-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one
PubChem CID7196703
Molecular FormulaC12H11ClN4O2S
Molecular Weight310.77 g/mol
Exact Mass310.03
IUPAC Name4-amino-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one
SMILESCc1nnc(SCC(=O)c2ccc(Cl)cc2)n(N)c1=O
InChIInChI=1S/C12H11ClN4O2S/c1-7-11(19)17(14)12(16-15-7)20-6-10(18)8-2-4-9(13)5-3-8/h2-5H,6,14H2,1H3
InChIKeyHXNQDCULQIWFTQ-UHFFFAOYSA-N
XLogP1.29
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.77
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one (CID 7196703) is 4-amino-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one is Cc1nnc(SCC(=O)c2ccc(Cl)cc2)n(N)c1=O.
What is the InChIKey of 4-amino-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one?
The InChIKey is HXNQDCULQIWFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O2S/c1-7-11(19)17(14)12(16-15-7)20-6-10(18)8-2-4-9(13)5-3-8/h2-5H,6,14H2,1H3.
What are the key properties of 4-amino-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one?
4-amino-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one has a molecular weight of 310.77 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one is sourced from PubChem (CID 7196703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).