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

C12H18N4S — CID 5307329

IUPAC7-hexylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCCCCCSc1cc(C)nc2ncnn12
InChIInChI=1S/C12H18N4S/c1-3-4-5-6-7-17-11-8-10(2)15-12-13-9-14-16(11)12/h8-9H,3-7H2,1-2H3
InChIKeyKRIUQPYVPZBPAS-UHFFFAOYSA-N
MW250.37 g/mol
LogP3.11
Rot. Bonds6

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

7-hexylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 5307329) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 7-hexylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-hexylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID5307329
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name7-hexylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCCCCCSc1cc(C)nc2ncnn12
InChIInChI=1S/C12H18N4S/c1-3-4-5-6-7-17-11-8-10(2)15-12-13-9-14-16(11)12/h8-9H,3-7H2,1-2H3
InChIKeyKRIUQPYVPZBPAS-UHFFFAOYSA-N
XLogP3.11
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-hexylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-hexylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 5307329) is 7-hexylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-hexylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-hexylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is CCCCCCSc1cc(C)nc2ncnn12.
What is the InChIKey of 7-hexylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is KRIUQPYVPZBPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-3-4-5-6-7-17-11-8-10(2)15-12-13-9-14-16(11)12/h8-9H,3-7H2,1-2H3.
What are the key properties of 7-hexylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
7-hexylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 250.37 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hexylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 5307329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).