4-(1H-imidazol-2-ylsulfanyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine

C8H7N9S — CID 107784918

IUPAC4-(1H-imidazol-2-ylsulfanyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESNc1nc(Sc2ncc[nH]2)nc(-n2cncn2)n1
InChIInChI=1S/C8H7N9S/c9-5-14-6(17-4-10-3-13-17)16-8(15-5)18-7-11-1-2-12-7/h1-4H,(H,11,12)(H2,9,14,15,16)
InChIKeyKQZMJCZNNVMMND-UHFFFAOYSA-N
MW261.27 g/mol
LogP-0.09
Rot. Bonds3

About 4-(1H-imidazol-2-ylsulfanyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine

4-(1H-imidazol-2-ylsulfanyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (PubChem CID 107784918) has the molecular formula C8H7N9S and a molecular weight of 261.27 g/mol. Its IUPAC name is 4-(1H-imidazol-2-ylsulfanyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(1H-imidazol-2-ylsulfanyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
PubChem CID107784918
Molecular FormulaC8H7N9S
Molecular Weight261.27 g/mol
Exact Mass261.05
IUPAC Name4-(1H-imidazol-2-ylsulfanyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESNc1nc(Sc2ncc[nH]2)nc(-n2cncn2)n1
InChIInChI=1S/C8H7N9S/c9-5-14-6(17-4-10-3-13-17)16-8(15-5)18-7-11-1-2-12-7/h1-4H,(H,11,12)(H2,9,14,15,16)
InChIKeyKQZMJCZNNVMMND-UHFFFAOYSA-N
XLogP-0.09
TPSA124.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-2-ylsulfanyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-(1H-imidazol-2-ylsulfanyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (CID 107784918) is 4-(1H-imidazol-2-ylsulfanyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(1H-imidazol-2-ylsulfanyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(1H-imidazol-2-ylsulfanyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is Nc1nc(Sc2ncc[nH]2)nc(-n2cncn2)n1.
What is the InChIKey of 4-(1H-imidazol-2-ylsulfanyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is KQZMJCZNNVMMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N9S/c9-5-14-6(17-4-10-3-13-17)16-8(15-5)18-7-11-1-2-12-7/h1-4H,(H,11,12)(H2,9,14,15,16).
What are the key properties of 4-(1H-imidazol-2-ylsulfanyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
4-(1H-imidazol-2-ylsulfanyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 261.27 g/mol, XLogP of -0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-2-ylsulfanyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 107784918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).