N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-4-amine

C₇H₈N₆S — CID 80885005

About N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-4-amine

N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-4-amine (PubChem CID 80885005) has the molecular formula C₇H₈N₆S and a molecular weight of 208.25 g/mol. Its IUPAC name is N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-4-amine
• PubChem CID: 80885005
• Molecular Formula: C₇H₈N₆S
• Molecular Weight: 208.25 g/mol
• Exact Mass: 208.05
• IUPAC Name: N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-4-amine
• SMILES: CNc1cc(Sc2ncn[nH]2)ncn1
• InChI: InChI=1S/C7H8N6S/c1-8-5-2-6(10-3-9-5)14-7-11-4-12-13-7/h2-4H,1H3,(H,8,9,10)(H,11,12,13)
• InChIKey: JFVQTPRCYPFOFD-UHFFFAOYSA-N
• XLogP: 0.79
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	208.25
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-4-amine?

The IUPAC name of N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-4-amine (CID 80885005) is N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-4-amine.

What is the SMILES notation for N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-4-amine?

The canonical SMILES for N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-4-amine is CNc1cc(Sc2ncn[nH]2)ncn1.

What is the InChIKey of N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-4-amine?

The InChIKey is JFVQTPRCYPFOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N6S/c1-8-5-2-6(10-3-9-5)14-7-11-4-12-13-7/h2-4H,1H3,(H,8,9,10)(H,11,12,13).

What are the key properties of N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-4-amine?

N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-4-amine has a molecular weight of 208.25 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidin-4-amine is sourced from PubChem (CID 80885005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 80885005 — identifiers, structure, computed properties (public domain)

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