2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

C14H13ClN4OS — CID 76684684

IUPAC2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccn2nc(SCCOc3ccc(Cl)cc3)nc2n1
InChIInChI=1S/C14H13ClN4OS/c1-10-6-7-19-13(16-10)17-14(18-19)21-9-8-20-12-4-2-11(15)3-5-12/h2-7H,8-9H2,1H3
InChIKeyWYAJJBDACRMJMK-UHFFFAOYSA-N
MW320.81 g/mol
LogP3.26
Rot. Bonds5

About 2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 76684684) has the molecular formula C14H13ClN4OS and a molecular weight of 320.81 g/mol. Its IUPAC name is 2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID76684684
Molecular FormulaC14H13ClN4OS
Molecular Weight320.81 g/mol
Exact Mass320.05
IUPAC Name2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccn2nc(SCCOc3ccc(Cl)cc3)nc2n1
InChIInChI=1S/C14H13ClN4OS/c1-10-6-7-19-13(16-10)17-14(18-19)21-9-8-20-12-4-2-11(15)3-5-12/h2-7H,8-9H2,1H3
InChIKeyWYAJJBDACRMJMK-UHFFFAOYSA-N
XLogP3.26
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.81
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-chlorophenoxy)ethylsulfanyl]pyrimidine
CID 2184843
2-[2-(4-chloro-3-fluorophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 76684685
2-[2-(4-bromophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2587004
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole
CID 29380524
2-[4-(4-chlorophenoxy)butylsulfanyl]pyrimidine
CID 2183668
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7896445
2-[2-(2-fluorophenoxy)ethylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 47134889
4-[2-(4-chlorophenoxy)ethylsulfanyl]-2-methylquinazoline
CID 3493216
4-[2-(4-chlorophenyl)sulfanylethoxy]aniline
CID 43174483
5-chloro-2-(2-phenoxyethylsulfanyl)pyridine
CID 112815251
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-4-amine
CID 4823916
3,4-bis(4-chlorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 126107211

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 76684684) is 2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1ccn2nc(SCCOc3ccc(Cl)cc3)nc2n1.
What is the InChIKey of 2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is WYAJJBDACRMJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4OS/c1-10-6-7-19-13(16-10)17-14(18-19)21-9-8-20-12-4-2-11(15)3-5-12/h2-7H,8-9H2,1H3.
What are the key properties of 2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 320.81 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 76684684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).