7-butylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

C10H14N4S — CID 2238103

IUPAC7-butylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCCCSc1cc(C)nc2ncnn12
InChIInChI=1S/C10H14N4S/c1-3-4-5-15-9-6-8(2)13-10-11-7-12-14(9)10/h6-7H,3-5H2,1-2H3
InChIKeyDAXNKNKDYINJBG-UHFFFAOYSA-N
MW222.32 g/mol
LogP2.32
Rot. Bonds4

About 7-butylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

7-butylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 2238103) has the molecular formula C10H14N4S and a molecular weight of 222.32 g/mol. Its IUPAC name is 7-butylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-butylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID2238103
Molecular FormulaC10H14N4S
Molecular Weight222.32 g/mol
Exact Mass222.09
IUPAC Name7-butylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCCCSc1cc(C)nc2ncnn12
InChIInChI=1S/C10H14N4S/c1-3-4-5-15-9-6-8(2)13-10-11-7-12-14(9)10/h6-7H,3-5H2,1-2H3
InChIKeyDAXNKNKDYINJBG-UHFFFAOYSA-N
XLogP2.32
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.32
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-butylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-butylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-butylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 2238103) is 7-butylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-butylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-butylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is CCCCSc1cc(C)nc2ncnn12.
What is the InChIKey of 7-butylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is DAXNKNKDYINJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4S/c1-3-4-5-15-9-6-8(2)13-10-11-7-12-14(9)10/h6-7H,3-5H2,1-2H3.
What are the key properties of 7-butylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
7-butylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 222.32 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 2238103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).