3-[(4-tert-butylphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione

C14H17N3O2S — CID 137175103

IUPAC3-[(4-tert-butylphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione
SMILESCC(C)(C)c1ccc(CSc2n[nH]c(=O)c(=O)[nH]2)cc1
InChIInChI=1S/C14H17N3O2S/c1-14(2,3)10-6-4-9(5-7-10)8-20-13-15-11(18)12(19)16-17-13/h4-7H,8H2,1-3H3,(H,16,19)(H,15,17,18)
InChIKeyPLGXCUMNCWHFOJ-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.05
Rot. Bonds3

About 3-[(4-tert-butylphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione

3-[(4-tert-butylphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione (PubChem CID 137175103) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione
PubChem CID137175103
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name3-[(4-tert-butylphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione
SMILESCC(C)(C)c1ccc(CSc2n[nH]c(=O)c(=O)[nH]2)cc1
InChIInChI=1S/C14H17N3O2S/c1-14(2,3)10-6-4-9(5-7-10)8-20-13-15-11(18)12(19)16-17-13/h4-7H,8H2,1-3H3,(H,16,19)(H,15,17,18)
InChIKeyPLGXCUMNCWHFOJ-UHFFFAOYSA-N
XLogP2.05
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[(4-tert-butylphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione (CID 137175103) is 3-[(4-tert-butylphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[(4-tert-butylphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione is CC(C)(C)c1ccc(CSc2n[nH]c(=O)c(=O)[nH]2)cc1.
What is the InChIKey of 3-[(4-tert-butylphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione?
The InChIKey is PLGXCUMNCWHFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-14(2,3)10-6-4-9(5-7-10)8-20-13-15-11(18)12(19)16-17-13/h4-7H,8H2,1-3H3,(H,16,19)(H,15,17,18).
What are the key properties of 3-[(4-tert-butylphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione?
3-[(4-tert-butylphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione has a molecular weight of 291.38 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 137175103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).