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

C6H6ClN7OS — CID 80892466

IUPAC3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2nc(N)nc(Cl)n2)n[nH]c1=O
InChIInChI=1S/C6H6ClN7OS/c1-14-5(15)12-13-6(14)16-4-10-2(7)9-3(8)11-4/h1H3,(H,12,15)(H2,8,9,10,11)
InChIKeyKXWLLBPGKKCZHG-UHFFFAOYSA-N
MW259.68 g/mol
LogP-0.32
Rot. Bonds2

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

3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 80892466) has the molecular formula C6H6ClN7OS and a molecular weight of 259.68 g/mol. Its IUPAC name is 3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID80892466
Molecular FormulaC6H6ClN7OS
Molecular Weight259.68 g/mol
Exact Mass259.00
IUPAC Name3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2nc(N)nc(Cl)n2)n[nH]c1=O
InChIInChI=1S/C6H6ClN7OS/c1-14-5(15)12-13-6(14)16-4-10-2(7)9-3(8)11-4/h1H3,(H,12,15)(H2,8,9,10,11)
InChIKeyKXWLLBPGKKCZHG-UHFFFAOYSA-N
XLogP-0.32
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.68
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 80892466) is 3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(Sc2nc(N)nc(Cl)n2)n[nH]c1=O.
What is the InChIKey of 3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is KXWLLBPGKKCZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN7OS/c1-14-5(15)12-13-6(14)16-4-10-2(7)9-3(8)11-4/h1H3,(H,12,15)(H2,8,9,10,11).
What are the key properties of 3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 259.68 g/mol, XLogP of -0.32, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80892466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).