5-chloro-6-methyl-7-pentylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine

C11H15ClN4S — CID 107751048

IUPAC5-chloro-6-methyl-7-pentylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCCCCSc1c(C)c(Cl)nc2ncnn12
InChIInChI=1S/C11H15ClN4S/c1-3-4-5-6-17-10-8(2)9(12)15-11-13-7-14-16(10)11/h7H,3-6H2,1-2H3
InChIKeyDEWOULKNSWXSJJ-UHFFFAOYSA-N
MW270.79 g/mol
LogP3.37
Rot. Bonds5

About 5-chloro-6-methyl-7-pentylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine

5-chloro-6-methyl-7-pentylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 107751048) has the molecular formula C11H15ClN4S and a molecular weight of 270.79 g/mol. Its IUPAC name is 5-chloro-6-methyl-7-pentylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-chloro-6-methyl-7-pentylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID107751048
Molecular FormulaC11H15ClN4S
Molecular Weight270.79 g/mol
Exact Mass270.07
IUPAC Name5-chloro-6-methyl-7-pentylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCCCCSc1c(C)c(Cl)nc2ncnn12
InChIInChI=1S/C11H15ClN4S/c1-3-4-5-6-17-10-8(2)9(12)15-11-13-7-14-16(10)11/h7H,3-6H2,1-2H3
InChIKeyDEWOULKNSWXSJJ-UHFFFAOYSA-N
XLogP3.37
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.79
LogP ≤ 53.37
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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Related Compounds

5-chloro-7-ethylsulfanyl-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 103077048
2-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-N,N-diethylethanamine
CID 103077116
5-chloro-6-methyl-N-pentyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 103076184
5-chloro-N-(2,2-dimethylheptyl)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 103076803
3-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 103077103
5-chloro-N,N-diethyl-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 103076140
2-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-N,N-dimethylethanamine
CID 71921350
2-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-ethylbutan-1-ol
CID 103076571
2-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-5-methyl-1,3,4-oxadiazole
CID 103077092
5-chloro-7-(2,5-dimethylpyrazol-3-yl)sulfanyl-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 103077094
5-chloro-6-methyl-7-(2-methylfuran-3-yl)sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 107780821
5-chloro-N-[(4-ethylphenyl)methyl]-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 106900563

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-methyl-7-pentylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-chloro-6-methyl-7-pentylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 107751048) is 5-chloro-6-methyl-7-pentylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-chloro-6-methyl-7-pentylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-chloro-6-methyl-7-pentylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine is CCCCCSc1c(C)c(Cl)nc2ncnn12.
What is the InChIKey of 5-chloro-6-methyl-7-pentylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is DEWOULKNSWXSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4S/c1-3-4-5-6-17-10-8(2)9(12)15-11-13-7-14-16(10)11/h7H,3-6H2,1-2H3.
What are the key properties of 5-chloro-6-methyl-7-pentylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
5-chloro-6-methyl-7-pentylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 270.79 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-methyl-7-pentylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 107751048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).