3-methylsulfanyl-5-(3-prop-2-ynylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine

C10H8N6S2 — CID 164626362

IUPAC3-methylsulfanyl-5-(3-prop-2-ynylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine
SMILESC#CCSc1nncc(-c2cnnc(SC)n2)n1
InChIInChI=1S/C10H8N6S2/c1-3-4-18-10-14-8(6-12-16-10)7-5-11-15-9(13-7)17-2/h1,5-6H,4H2,2H3
InChIKeyXHDRJQSDTKXGRI-UHFFFAOYSA-N
MW276.35 g/mol
LogP1.17
Rot. Bonds4

About 3-methylsulfanyl-5-(3-prop-2-ynylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine

3-methylsulfanyl-5-(3-prop-2-ynylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine (PubChem CID 164626362) has the molecular formula C10H8N6S2 and a molecular weight of 276.35 g/mol. Its IUPAC name is 3-methylsulfanyl-5-(3-prop-2-ynylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine.

Molecular Properties

Compound Name3-methylsulfanyl-5-(3-prop-2-ynylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine
PubChem CID164626362
Molecular FormulaC10H8N6S2
Molecular Weight276.35 g/mol
Exact Mass276.03
IUPAC Name3-methylsulfanyl-5-(3-prop-2-ynylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine
SMILESC#CCSc1nncc(-c2cnnc(SC)n2)n1
InChIInChI=1S/C10H8N6S2/c1-3-4-18-10-14-8(6-12-16-10)7-5-11-15-9(13-7)17-2/h1,5-6H,4H2,2H3
InChIKeyXHDRJQSDTKXGRI-UHFFFAOYSA-N
XLogP1.17
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-methylsulfanyl-5-(3-prop-2-ynylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine with MolForge

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Related Compounds

3-Methoxy-5-(3-methylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine
CID 2865728
3-Methylsulfanyl-5-(3-methylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine
CID 302402
3-(2-Methylpropylsulfanyl)-5-[3-(2-methylpropylsulfanyl)-1,2,4-triazin-5-yl]-1,2,4-triazine
CID 155567774
3-Propan-2-ylsulfanyl-5-(3-propan-2-ylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine
CID 6401458
N,N-dimethyl-2-[[5-(3-methylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazin-3-yl]sulfanyl]ethanamine
CID 49800116
N,N-diethyl-2-[[5-(3-methylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazin-3-yl]sulfanyl]ethanamine
CID 49800117
N,N-dimethyl-2-[[5-(3-methylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazin-3-yl]oxy]ethanamine
CID 49800118
3-Ethylsulfanyl-5-(3-ethylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine
CID 52940925
3-Butylsulfanyl-5-(3-butylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine
CID 52940983
2-[[5-[3-(2-dimethylaminoethylsulfanyl)-1,2,4-triazin-5-yl]-1,2,4-triazin-3-yl]sulfanyl]-N,N-dimethyl-ethanamine
CID 52943782
2-[[5-[3-(2-diethylaminoethylsulfanyl)-1,2,4-triazin-5-yl]-1,2,4-triazin-3-yl]sulfanyl]-N,N-diethyl-ethanamine
CID 52948659
3-Propylsulfanyl-5-(3-propylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine
CID 52949441

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-5-(3-prop-2-ynylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine?
The IUPAC name of 3-methylsulfanyl-5-(3-prop-2-ynylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine (CID 164626362) is 3-methylsulfanyl-5-(3-prop-2-ynylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine.
What is the SMILES notation for 3-methylsulfanyl-5-(3-prop-2-ynylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine?
The canonical SMILES for 3-methylsulfanyl-5-(3-prop-2-ynylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine is C#CCSc1nncc(-c2cnnc(SC)n2)n1.
What is the InChIKey of 3-methylsulfanyl-5-(3-prop-2-ynylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine?
The InChIKey is XHDRJQSDTKXGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N6S2/c1-3-4-18-10-14-8(6-12-16-10)7-5-11-15-9(13-7)17-2/h1,5-6H,4H2,2H3.
What are the key properties of 3-methylsulfanyl-5-(3-prop-2-ynylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine?
3-methylsulfanyl-5-(3-prop-2-ynylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine has a molecular weight of 276.35 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-5-(3-prop-2-ynylsulfanyl-1,2,4-triazin-5-yl)-1,2,4-triazine is sourced from PubChem (CID 164626362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).