2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C18H11ClF2N4S — CID 1475306

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1ccc(-c2ccnc3nc(SCc4c(F)cccc4Cl)nn23)cc1
InChIInChI=1S/C18H11ClF2N4S/c19-14-2-1-3-15(21)13(14)10-26-18-23-17-22-9-8-16(25(17)24-18)11-4-6-12(20)7-5-11/h1-9H,10H2
InChIKeyRPYRLGDVEXBIQZ-UHFFFAOYSA-N
MW388.83 g/mol
LogP5.02
Rot. Bonds4

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 1475306) has the molecular formula C18H11ClF2N4S and a molecular weight of 388.83 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID1475306
Molecular FormulaC18H11ClF2N4S
Molecular Weight388.83 g/mol
Exact Mass388.04
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1ccc(-c2ccnc3nc(SCc4c(F)cccc4Cl)nn23)cc1
InChIInChI=1S/C18H11ClF2N4S/c19-14-2-1-3-15(21)13(14)10-26-18-23-17-22-9-8-16(25(17)24-18)11-4-6-12(20)7-5-11/h1-9H,10H2
InChIKeyRPYRLGDVEXBIQZ-UHFFFAOYSA-N
XLogP5.02
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.83
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2,6-dichlorophenyl)methylsulfanyl]-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1473241
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 1475329
7-(4-fluorophenyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1477331
2-benzylsulfanyl-7-[4-[(4-chlorophenyl)methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66491550
2-benzylsulfanyl-7-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66491543
7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 1478926
2-benzylsulfanyl-7-(4-ethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66491542
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole
CID 51876437
2-(4-chlorophenyl)-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66498295
(7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136774250
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole
CID 4311422
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridin-3-amine
CID 43300706

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 1475306) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is Fc1ccc(-c2ccnc3nc(SCc4c(F)cccc4Cl)nn23)cc1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is RPYRLGDVEXBIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF2N4S/c19-14-2-1-3-15(21)13(14)10-26-18-23-17-22-9-8-16(25(17)24-18)11-4-6-12(20)7-5-11/h1-9H,10H2.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 388.83 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 1475306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).