4-amino-3-[(2,6-dichlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one

C11H10Cl2N4OS — CID 3475101

IUPAC4-amino-3-[(2,6-dichlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one
SMILESCc1nnc(SCc2c(Cl)cccc2Cl)n(N)c1=O
InChIInChI=1S/C11H10Cl2N4OS/c1-6-10(18)17(14)11(16-15-6)19-5-7-8(12)3-2-4-9(7)13/h2-4H,5,14H2,1H3
InChIKeySMBAPSKEXDHNHW-UHFFFAOYSA-N
MW317.20 g/mol
LogP2.26
Rot. Bonds3

About 4-amino-3-[(2,6-dichlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one

4-amino-3-[(2,6-dichlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one (PubChem CID 3475101) has the molecular formula C11H10Cl2N4OS and a molecular weight of 317.20 g/mol. Its IUPAC name is 4-amino-3-[(2,6-dichlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-3-[(2,6-dichlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one
PubChem CID3475101
Molecular FormulaC11H10Cl2N4OS
Molecular Weight317.20 g/mol
Exact Mass316.00
IUPAC Name4-amino-3-[(2,6-dichlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one
SMILESCc1nnc(SCc2c(Cl)cccc2Cl)n(N)c1=O
InChIInChI=1S/C11H10Cl2N4OS/c1-6-10(18)17(14)11(16-15-6)19-5-7-8(12)3-2-4-9(7)13/h2-4H,5,14H2,1H3
InChIKeySMBAPSKEXDHNHW-UHFFFAOYSA-N
XLogP2.26
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(2,6-dichlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-3-[(2,6-dichlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one (CID 3475101) is 4-amino-3-[(2,6-dichlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-3-[(2,6-dichlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-3-[(2,6-dichlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one is Cc1nnc(SCc2c(Cl)cccc2Cl)n(N)c1=O.
What is the InChIKey of 4-amino-3-[(2,6-dichlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one?
The InChIKey is SMBAPSKEXDHNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N4OS/c1-6-10(18)17(14)11(16-15-6)19-5-7-8(12)3-2-4-9(7)13/h2-4H,5,14H2,1H3.
What are the key properties of 4-amino-3-[(2,6-dichlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one?
4-amino-3-[(2,6-dichlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one has a molecular weight of 317.20 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(2,6-dichlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one is sourced from PubChem (CID 3475101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).