6-[(4-tert-butylphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one

C14H17N3OS — CID 2366805

IUPAC6-[(4-tert-butylphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCC(C)(C)c1ccc(Cc2n[nH]c(=S)[nH]c2=O)cc1
InChIInChI=1S/C14H17N3OS/c1-14(2,3)10-6-4-9(5-7-10)8-11-12(18)15-13(19)17-16-11/h4-7H,8H2,1-3H3,(H2,15,17,18,19)
InChIKeyQHXLBOSHWBLWNC-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.72
Rot. Bonds2

About 6-[(4-tert-butylphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one

6-[(4-tert-butylphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 2366805) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 6-[(4-tert-butylphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[(4-tert-butylphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID2366805
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name6-[(4-tert-butylphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCC(C)(C)c1ccc(Cc2n[nH]c(=S)[nH]c2=O)cc1
InChIInChI=1S/C14H17N3OS/c1-14(2,3)10-6-4-9(5-7-10)8-11-12(18)15-13(19)17-16-11/h4-7H,8H2,1-3H3,(H2,15,17,18,19)
InChIKeyQHXLBOSHWBLWNC-UHFFFAOYSA-N
XLogP2.72
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-tert-butylphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-[(4-tert-butylphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 2366805) is 6-[(4-tert-butylphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[(4-tert-butylphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[(4-tert-butylphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one is CC(C)(C)c1ccc(Cc2n[nH]c(=S)[nH]c2=O)cc1.
What is the InChIKey of 6-[(4-tert-butylphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is QHXLBOSHWBLWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-14(2,3)10-6-4-9(5-7-10)8-11-12(18)15-13(19)17-16-11/h4-7H,8H2,1-3H3,(H2,15,17,18,19).
What are the key properties of 6-[(4-tert-butylphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-[(4-tert-butylphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 275.38 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-tert-butylphenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 2366805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).