3-[(2-chloro-7H-purin-6-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one

C8H6ClN7OS — CID 113453147

IUPAC3-[(2-chloro-7H-purin-6-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2nc(Cl)nc3nc[nH]c23)n[nH]c1=O
InChIInChI=1S/C8H6ClN7OS/c1-16-7(17)14-15-8(16)18-5-3-4(11-2-10-3)12-6(9)13-5/h2H,1H3,(H,14,17)(H,10,11,12,13)
InChIKeyXWMWSYJNJLLFTM-UHFFFAOYSA-N
MW283.70 g/mol
LogP0.58
Rot. Bonds2

About 3-[(2-chloro-7H-purin-6-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one

3-[(2-chloro-7H-purin-6-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 113453147) has the molecular formula C8H6ClN7OS and a molecular weight of 283.70 g/mol. Its IUPAC name is 3-[(2-chloro-7H-purin-6-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2-chloro-7H-purin-6-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID113453147
Molecular FormulaC8H6ClN7OS
Molecular Weight283.70 g/mol
Exact Mass283.00
IUPAC Name3-[(2-chloro-7H-purin-6-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2nc(Cl)nc3nc[nH]c23)n[nH]c1=O
InChIInChI=1S/C8H6ClN7OS/c1-16-7(17)14-15-8(16)18-5-3-4(11-2-10-3)12-6(9)13-5/h2H,1H3,(H,14,17)(H,10,11,12,13)
InChIKeyXWMWSYJNJLLFTM-UHFFFAOYSA-N
XLogP0.58
TPSA105.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.70
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[(2-chloro-7H-purin-6-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-7H-purine
CID 104787572
3-[[2-(methylamino)-7H-purin-6-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 114788345
2-[(2-chloro-7H-purin-6-yl)sulfanyl]-4-methyl-1,3-thiazole
CID 104787517
3-[(4-chloro-1,2,5-thiadiazol-3-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 62897337
3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 80892466
2-[(2-chloro-7H-purin-6-yl)sulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
CID 104787570
5-[(2-chloro-7H-purin-6-yl)sulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 104787555
3-[[3,5-dichloro-6-(ethylamino)-2-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 102761476
3-(6-chloropyridazin-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62897336
2-chloro-6-pentylsulfanyl-7H-purine
CID 107751100
2-chloro-6-(3-methylbutylsulfanyl)-7H-purine
CID 107751341
2,6-dichloro-7H-purine
CID 10750289

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-7H-purin-6-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2-chloro-7H-purin-6-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 113453147) is 3-[(2-chloro-7H-purin-6-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2-chloro-7H-purin-6-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2-chloro-7H-purin-6-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(Sc2nc(Cl)nc3nc[nH]c23)n[nH]c1=O.
What is the InChIKey of 3-[(2-chloro-7H-purin-6-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is XWMWSYJNJLLFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN7OS/c1-16-7(17)14-15-8(16)18-5-3-4(11-2-10-3)12-6(9)13-5/h2H,1H3,(H,14,17)(H,10,11,12,13).
What are the key properties of 3-[(2-chloro-7H-purin-6-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[(2-chloro-7H-purin-6-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 283.70 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-7H-purin-6-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 113453147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).