6-benzylsulfanyl-5-(2-hydroxyethylamino)-2H-1,2,4-triazin-3-one

C12H14N4O2S — CID 2067986

IUPAC6-benzylsulfanyl-5-(2-hydroxyethylamino)-2H-1,2,4-triazin-3-one
SMILESO=c1nc(NCCO)c(SCc2ccccc2)n[nH]1
InChIInChI=1S/C12H14N4O2S/c17-7-6-13-10-11(15-16-12(18)14-10)19-8-9-4-2-1-3-5-9/h1-5,17H,6-8H2,(H2,13,14,16,18)
InChIKeySUDZXTVFQJBSDX-UHFFFAOYSA-N
MW278.34 g/mol
LogP0.86
Rot. Bonds6

About 6-benzylsulfanyl-5-(2-hydroxyethylamino)-2H-1,2,4-triazin-3-one

6-benzylsulfanyl-5-(2-hydroxyethylamino)-2H-1,2,4-triazin-3-one (PubChem CID 2067986) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 6-benzylsulfanyl-5-(2-hydroxyethylamino)-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name6-benzylsulfanyl-5-(2-hydroxyethylamino)-2H-1,2,4-triazin-3-one
PubChem CID2067986
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name6-benzylsulfanyl-5-(2-hydroxyethylamino)-2H-1,2,4-triazin-3-one
SMILESO=c1nc(NCCO)c(SCc2ccccc2)n[nH]1
InChIInChI=1S/C12H14N4O2S/c17-7-6-13-10-11(15-16-12(18)14-10)19-8-9-4-2-1-3-5-9/h1-5,17H,6-8H2,(H2,13,14,16,18)
InChIKeySUDZXTVFQJBSDX-UHFFFAOYSA-N
XLogP0.86
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfanyl-5-(2-hydroxyethylamino)-2H-1,2,4-triazin-3-one?
The IUPAC name of 6-benzylsulfanyl-5-(2-hydroxyethylamino)-2H-1,2,4-triazin-3-one (CID 2067986) is 6-benzylsulfanyl-5-(2-hydroxyethylamino)-2H-1,2,4-triazin-3-one.
What is the SMILES notation for 6-benzylsulfanyl-5-(2-hydroxyethylamino)-2H-1,2,4-triazin-3-one?
The canonical SMILES for 6-benzylsulfanyl-5-(2-hydroxyethylamino)-2H-1,2,4-triazin-3-one is O=c1nc(NCCO)c(SCc2ccccc2)n[nH]1.
What is the InChIKey of 6-benzylsulfanyl-5-(2-hydroxyethylamino)-2H-1,2,4-triazin-3-one?
The InChIKey is SUDZXTVFQJBSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c17-7-6-13-10-11(15-16-12(18)14-10)19-8-9-4-2-1-3-5-9/h1-5,17H,6-8H2,(H2,13,14,16,18).
What are the key properties of 6-benzylsulfanyl-5-(2-hydroxyethylamino)-2H-1,2,4-triazin-3-one?
6-benzylsulfanyl-5-(2-hydroxyethylamino)-2H-1,2,4-triazin-3-one has a molecular weight of 278.34 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-5-(2-hydroxyethylamino)-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 2067986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).