4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine

C7H8N6S — CID 80891874

IUPAC4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine
SMILESCc1nc(Sc2ccnc(N)n2)n[nH]1
InChIInChI=1S/C7H8N6S/c1-4-10-7(13-12-4)14-5-2-3-9-6(8)11-5/h2-3H,1H3,(H2,8,9,11)(H,10,12,13)
InChIKeyPFICLQWWPZXETI-UHFFFAOYSA-N
MW208.25 g/mol
LogP0.64
Rot. Bonds2

About 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine

4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine (PubChem CID 80891874) has the molecular formula C7H8N6S and a molecular weight of 208.25 g/mol. Its IUPAC name is 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine
PubChem CID80891874
Molecular FormulaC7H8N6S
Molecular Weight208.25 g/mol
Exact Mass208.05
IUPAC Name4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine
SMILESCc1nc(Sc2ccnc(N)n2)n[nH]1
InChIInChI=1S/C7H8N6S/c1-4-10-7(13-12-4)14-5-2-3-9-6(8)11-5/h2-3H,1H3,(H2,8,9,11)(H,10,12,13)
InChIKeyPFICLQWWPZXETI-UHFFFAOYSA-N
XLogP0.64
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine?
The IUPAC name of 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine (CID 80891874) is 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine?
The canonical SMILES for 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine is Cc1nc(Sc2ccnc(N)n2)n[nH]1.
What is the InChIKey of 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine?
The InChIKey is PFICLQWWPZXETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N6S/c1-4-10-7(13-12-4)14-5-2-3-9-6(8)11-5/h2-3H,1H3,(H2,8,9,11)(H,10,12,13).
What are the key properties of 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine?
4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine has a molecular weight of 208.25 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine is sourced from PubChem (CID 80891874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).