6-phenyl-3-prop-2-ynylsulfanyl-4H-1,2,4-triazin-5-one

C12H9N3OS — CID 135420625

IUPAC6-phenyl-3-prop-2-ynylsulfanyl-4H-1,2,4-triazin-5-one
SMILESC#CCSc1nnc(-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C12H9N3OS/c1-2-8-17-12-13-11(16)10(14-15-12)9-6-4-3-5-7-9/h1,3-7H,8H2,(H,13,15,16)
InChIKeyIYVDBGOPIFHJPC-UHFFFAOYSA-N
MW243.29 g/mol
LogP1.56
Rot. Bonds3

About 6-phenyl-3-prop-2-ynylsulfanyl-4H-1,2,4-triazin-5-one

6-phenyl-3-prop-2-ynylsulfanyl-4H-1,2,4-triazin-5-one (PubChem CID 135420625) has the molecular formula C12H9N3OS and a molecular weight of 243.29 g/mol. Its IUPAC name is 6-phenyl-3-prop-2-ynylsulfanyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-phenyl-3-prop-2-ynylsulfanyl-4H-1,2,4-triazin-5-one
PubChem CID135420625
Molecular FormulaC12H9N3OS
Molecular Weight243.29 g/mol
Exact Mass243.05
IUPAC Name6-phenyl-3-prop-2-ynylsulfanyl-4H-1,2,4-triazin-5-one
SMILESC#CCSc1nnc(-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C12H9N3OS/c1-2-8-17-12-13-11(16)10(14-15-12)9-6-4-3-5-7-9/h1,3-7H,8H2,(H,13,15,16)
InChIKeyIYVDBGOPIFHJPC-UHFFFAOYSA-N
XLogP1.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(Methylsulfanyl)-6-phenyl-1,2,4-triazin-5(2H)-one
CID 135450607
Pentyl [(5-oxo-6-phenyl-4,5-dihydro-1,2,4-triazin-3-yl)thio]acetate
CID 135468506
3-[(2-methylbenzyl)thio]-6-phenyl-1,2,4-triazin-5(4H)-one
CID 135471690
3-Benzylsulfanyl-6-phenyl-4H-[1,2,4]triazin-5-one
CID 135430115
(5-Oxo-6-phenyl-4,5-dihydro-[1,2,4]triazin-3-ylsulfanyl)-acetic acid ethyl ester
CID 135412128
(Z)-5-benzyl-2-((E)-(1-phenylethylidene)hydrazono)thiazolidin-4-one
CID 135472832
5-Benzyl-1,3-thiazolidine-2,4-dione 2-[(1-methylethylidene)hydrazone]
CID 135817227
6-Benzyl-3-(methylsulfanyl)-1,2,4-triazin-5(2H)-one
CID 135479640
(2Z)-5-phenyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-4-one
CID 135509610
4-Methyl-3-(methylsulfanyl)-6-phenyl-1,2,4-triazin-5(4H)-one
CID 560485
(2E)-5-benzyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-4-one
CID 135458733
5-Benzyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-4-one
CID 135461613

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-3-prop-2-ynylsulfanyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-phenyl-3-prop-2-ynylsulfanyl-4H-1,2,4-triazin-5-one (CID 135420625) is 6-phenyl-3-prop-2-ynylsulfanyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-phenyl-3-prop-2-ynylsulfanyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-phenyl-3-prop-2-ynylsulfanyl-4H-1,2,4-triazin-5-one is C#CCSc1nnc(-c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 6-phenyl-3-prop-2-ynylsulfanyl-4H-1,2,4-triazin-5-one?
The InChIKey is IYVDBGOPIFHJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3OS/c1-2-8-17-12-13-11(16)10(14-15-12)9-6-4-3-5-7-9/h1,3-7H,8H2,(H,13,15,16).
What are the key properties of 6-phenyl-3-prop-2-ynylsulfanyl-4H-1,2,4-triazin-5-one?
6-phenyl-3-prop-2-ynylsulfanyl-4H-1,2,4-triazin-5-one has a molecular weight of 243.29 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-3-prop-2-ynylsulfanyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135420625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).