6-propan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one

C6H9N3OS — CID 15357017

IUPAC6-propan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCC(C)c1n[nH]c(=S)[nH]c1=O
InChIInChI=1S/C6H9N3OS/c1-3(2)4-5(10)7-6(11)9-8-4/h3H,1-2H3,(H2,7,9,10,11)
InChIKeyYTIGUGPMOMVZQB-UHFFFAOYSA-N
MW171.22 g/mol
LogP0.95
Rot. Bonds1

About 6-propan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one

6-propan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 15357017) has the molecular formula C6H9N3OS and a molecular weight of 171.22 g/mol. Its IUPAC name is 6-propan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-propan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID15357017
Molecular FormulaC6H9N3OS
Molecular Weight171.22 g/mol
Exact Mass171.05
IUPAC Name6-propan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCC(C)c1n[nH]c(=S)[nH]c1=O
InChIInChI=1S/C6H9N3OS/c1-3(2)4-5(10)7-6(11)9-8-4/h3H,1-2H3,(H2,7,9,10,11)
InChIKeyYTIGUGPMOMVZQB-UHFFFAOYSA-N
XLogP0.95
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Amino-6-(tert-butyl)-4H-1,2,4-triazine-3-thione-5-one
CID 676486
6-Aza-2-thiothymine
CID 1263666
6-tert-Butyl-3-sulfanylidene-3,4-dihydro-1,2,4-triazin-5(2H)-one
CID 13169721
4-amino-6-ethyl-3-thioxo-2H-1,2,4-triazin-5-one
CID 21422676
4-(fluoroamino)-6-propan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 20488922
3-SH-4-NH2-6Ipr-124triazine-5-one
CID 13424983
6-cyclopropyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 12211943
6-ethyl-3-thioxo-2H,4H-1,2,4-triazin-5-one
CID 12256278
6-isopropyl-3-mercapto-4-methyl-1,2,4-triazin-5(4H)-one
CID 13124849
4-amino-6-sec.-butyl-3-thioxo-1,2,4-triazin-5(2H,4H)-one
CID 13424984
4-amino-6-(2-methylpropyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 21422712
6-butyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 57068059

Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-propan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 15357017) is 6-propan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-propan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-propan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one is CC(C)c1n[nH]c(=S)[nH]c1=O.
What is the InChIKey of 6-propan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is YTIGUGPMOMVZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3OS/c1-3(2)4-5(10)7-6(11)9-8-4/h3H,1-2H3,(H2,7,9,10,11).
What are the key properties of 6-propan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-propan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 171.22 g/mol, XLogP of 0.95, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 15357017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).