2-[3-(methylamino)-1,2,4-triazin-6-yl]ethynyl thiohypoiodite

C6H5IN4S — CID 155582014

IUPAC2-[3-(methylamino)-1,2,4-triazin-6-yl]ethynyl thiohypoiodite
SMILESCNc1ncc(C#CSI)nn1
InChIInChI=1S/C6H5IN4S/c1-8-6-9-4-5(10-11-6)2-3-12-7/h4H,1H3,(H,8,9,11)
InChIKeyBSOACVTWZJJISS-UHFFFAOYSA-N
MW292.11 g/mol
LogP1.31
Rot. Bonds1

About 2-[3-(methylamino)-1,2,4-triazin-6-yl]ethynyl thiohypoiodite

2-[3-(methylamino)-1,2,4-triazin-6-yl]ethynyl thiohypoiodite (PubChem CID 155582014) has the molecular formula C6H5IN4S and a molecular weight of 292.11 g/mol. Its IUPAC name is 2-[3-(methylamino)-1,2,4-triazin-6-yl]ethynyl thiohypoiodite.

Molecular Properties

Compound Name2-[3-(methylamino)-1,2,4-triazin-6-yl]ethynyl thiohypoiodite
PubChem CID155582014
Molecular FormulaC6H5IN4S
Molecular Weight292.11 g/mol
Exact Mass291.93
IUPAC Name2-[3-(methylamino)-1,2,4-triazin-6-yl]ethynyl thiohypoiodite
SMILESCNc1ncc(C#CSI)nn1
InChIInChI=1S/C6H5IN4S/c1-8-6-9-4-5(10-11-6)2-3-12-7/h4H,1H3,(H,8,9,11)
InChIKeyBSOACVTWZJJISS-UHFFFAOYSA-N
XLogP1.31
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.11
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(5-methoxy-2-pyridinyl)ethynyl thiohypoiodite
CID 153356176
2-(5-chloro-2-pyridinyl)ethynyl thiohypoiodite
CID 146230258
2-[5-chloro-3-methyl-8-(methylamino)imidazo[1,2-a]pyrazin-6-yl]ethynyl thiohypoiodite
CID 142817073
S-[3-[2-(methylamino)pyrimidin-5-yl]prop-2-enyl] ethanethioate
CID 169456990
5-chloro-N-methylpyrimidin-2-amine;dihydrochloride
CID 175309566
2-(4-methyl-1,3-thiazol-2-yl)ethynyl thiohypoiodite
CID 155462373
2-[5-methyl-2-(methylamino)pyrimidin-4-yl]sulfanylethanol
CID 80885145
ethyl 4-[2-(methylamino)pyrimidin-5-yl]but-3-ynoate
CID 170471040
3,4-dihydroxy-4-[2-(methylamino)pyrimidin-5-yl]butanamide
CID 171898981
methyl 2-(methylamino)pyrimidine-5-carboxylate
CID 74890609
4-(5-fluoro-2-pyridinyl)-N,5-dimethylpyrimidin-2-amine
CID 112586479
4-tert-butylsulfanyl-N,5-dimethylpyrimidin-2-amine
CID 80888484

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylamino)-1,2,4-triazin-6-yl]ethynyl thiohypoiodite?
The IUPAC name of 2-[3-(methylamino)-1,2,4-triazin-6-yl]ethynyl thiohypoiodite (CID 155582014) is 2-[3-(methylamino)-1,2,4-triazin-6-yl]ethynyl thiohypoiodite.
What is the SMILES notation for 2-[3-(methylamino)-1,2,4-triazin-6-yl]ethynyl thiohypoiodite?
The canonical SMILES for 2-[3-(methylamino)-1,2,4-triazin-6-yl]ethynyl thiohypoiodite is CNc1ncc(C#CSI)nn1.
What is the InChIKey of 2-[3-(methylamino)-1,2,4-triazin-6-yl]ethynyl thiohypoiodite?
The InChIKey is BSOACVTWZJJISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5IN4S/c1-8-6-9-4-5(10-11-6)2-3-12-7/h4H,1H3,(H,8,9,11).
What are the key properties of 2-[3-(methylamino)-1,2,4-triazin-6-yl]ethynyl thiohypoiodite?
2-[3-(methylamino)-1,2,4-triazin-6-yl]ethynyl thiohypoiodite has a molecular weight of 292.11 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylamino)-1,2,4-triazin-6-yl]ethynyl thiohypoiodite is sourced from PubChem (CID 155582014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).