2-[2-(4-chloro-3-fluorophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

C15H14ClFN4OS — CID 76684685

IUPAC2-[2-(4-chloro-3-fluorophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(SCCOc3ccc(Cl)c(F)c3)nc2n1
InChIInChI=1S/C15H14ClFN4OS/c1-9-7-10(2)21-14(18-9)19-15(20-21)23-6-5-22-11-3-4-12(16)13(17)8-11/h3-4,7-8H,5-6H2,1-2H3
InChIKeyIGNKSHWVHPXSCZ-UHFFFAOYSA-N
MW352.82 g/mol
LogP3.70
Rot. Bonds5

About 2-[2-(4-chloro-3-fluorophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

2-[2-(4-chloro-3-fluorophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 76684685) has the molecular formula C15H14ClFN4OS and a molecular weight of 352.82 g/mol. Its IUPAC name is 2-[2-(4-chloro-3-fluorophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-[2-(4-chloro-3-fluorophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID76684685
Molecular FormulaC15H14ClFN4OS
Molecular Weight352.82 g/mol
Exact Mass352.06
IUPAC Name2-[2-(4-chloro-3-fluorophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(SCCOc3ccc(Cl)c(F)c3)nc2n1
InChIInChI=1S/C15H14ClFN4OS/c1-9-7-10(2)21-14(18-9)19-15(20-21)23-6-5-22-11-3-4-12(16)13(17)8-11/h3-4,7-8H,5-6H2,1-2H3
InChIKeyIGNKSHWVHPXSCZ-UHFFFAOYSA-N
XLogP3.70
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 53.70
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-{[(3-Fluoro-4-methoxyphenyl)methyl]sulfanyl}-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2508326
2-[2-(4-Methoxyphenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2586931
6-Chloro-5,7-dimethyl-2-(phenoxymethyl)[1,2,4]triazolo[1,5-a]pyrimidine
CID 935042
2-{[2-(4-Fluorophenoxy)ethyl]sulfanyl}-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2510926
2-[2-(2-Fluorophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2576526
5,7-Dimethyl-2-[(2-phenoxyethyl)sulfanyl][1,2,4]triazolo[1,5-a]pyrimidine
CID 3723312
2-(2,3-Dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2997908
2-(2-(4-Chlorophenoxy)ethoxy)-5,7-dimethyl-(1,2,4)triazolo(1,5-a)pyrimidine
CID 73891137
2-{[2-(4-Chlorophenoxy)ethyl]sulfanyl}-4,6-dimethylpyrimidine
CID 2291020
N-(5-chloro-2-methoxyphenyl)-2-({5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)acetamide
CID 2302442
3-[2-(4-Fluorophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine
CID 7940305
2-[3-(4-Chloro-3-fluorophenoxy)propyl]-5,7-di(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 76684792

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3-fluorophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-[2-(4-chloro-3-fluorophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 76684685) is 2-[2-(4-chloro-3-fluorophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-[2-(4-chloro-3-fluorophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-[2-(4-chloro-3-fluorophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(C)n2nc(SCCOc3ccc(Cl)c(F)c3)nc2n1.
What is the InChIKey of 2-[2-(4-chloro-3-fluorophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is IGNKSHWVHPXSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN4OS/c1-9-7-10(2)21-14(18-9)19-15(20-21)23-6-5-22-11-3-4-12(16)13(17)8-11/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 2-[2-(4-chloro-3-fluorophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
2-[2-(4-chloro-3-fluorophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 352.82 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-3-fluorophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 76684685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).