3-(2-aminopyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

C9H12N6OS — CID 80892603

IUPAC3-(2-aminopyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2ccnc(N)n2)n[nH]c1=O
InChIInChI=1S/C9H12N6OS/c1-2-5-15-8(16)13-14-9(15)17-6-3-4-11-7(10)12-6/h3-4H,2,5H2,1H3,(H,13,16)(H2,10,11,12)
InChIKeyIHMDSPCTNBQMEA-UHFFFAOYSA-N
MW252.30 g/mol
LogP0.50
Rot. Bonds4

About 3-(2-aminopyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

3-(2-aminopyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 80892603) has the molecular formula C9H12N6OS and a molecular weight of 252.30 g/mol. Its IUPAC name is 3-(2-aminopyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-aminopyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID80892603
Molecular FormulaC9H12N6OS
Molecular Weight252.30 g/mol
Exact Mass252.08
IUPAC Name3-(2-aminopyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2ccnc(N)n2)n[nH]c1=O
InChIInChI=1S/C9H12N6OS/c1-2-5-15-8(16)13-14-9(15)17-6-3-4-11-7(10)12-6/h3-4H,2,5H2,1H3,(H,13,16)(H2,10,11,12)
InChIKeyIHMDSPCTNBQMEA-UHFFFAOYSA-N
XLogP0.50
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminopyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-aminopyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 80892603) is 3-(2-aminopyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-aminopyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-aminopyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(Sc2ccnc(N)n2)n[nH]c1=O.
What is the InChIKey of 3-(2-aminopyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is IHMDSPCTNBQMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6OS/c1-2-5-15-8(16)13-14-9(15)17-6-3-4-11-7(10)12-6/h3-4H,2,5H2,1H3,(H,13,16)(H2,10,11,12).
What are the key properties of 3-(2-aminopyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-(2-aminopyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 252.30 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminopyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80892603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).