2-(2-chloro-6-fluorophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonitrile

C13H7ClFN5S — CID 629241

IUPAC2-(2-chloro-6-fluorophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonitrile
SMILESCSc1ncc(C#N)c2nc(-c3c(F)cccc3Cl)nn12
InChIInChI=1S/C13H7ClFN5S/c1-21-13-17-6-7(5-16)12-18-11(19-20(12)13)10-8(14)3-2-4-9(10)15/h2-4,6H,1H3
InChIKeyRRPVQMMGHJVUPI-UHFFFAOYSA-N
MW319.75 g/mol
LogP3.18
Rot. Bonds2

About 2-(2-chloro-6-fluorophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonitrile

2-(2-chloro-6-fluorophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonitrile (PubChem CID 629241) has the molecular formula C13H7ClFN5S and a molecular weight of 319.75 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonitrile.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonitrile
PubChem CID629241
Molecular FormulaC13H7ClFN5S
Molecular Weight319.75 g/mol
Exact Mass319.01
IUPAC Name2-(2-chloro-6-fluorophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonitrile
SMILESCSc1ncc(C#N)c2nc(-c3c(F)cccc3Cl)nn12
InChIInChI=1S/C13H7ClFN5S/c1-21-13-17-6-7(5-16)12-18-11(19-20(12)13)10-8(14)3-2-4-9(10)15/h2-4,6H,1H3
InChIKeyRRPVQMMGHJVUPI-UHFFFAOYSA-N
XLogP3.18
TPSA66.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(dimethylamino)phenyl]-5-methylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonitrile
CID 2799024
5-chloro-6-(2-chloro-6-fluorophenyl)-7-(4-fluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 58630289
2-chloro-5-(2-chloro-6-fluorophenyl)pyridine-3-carbonitrile
CID 82122908
5-(2-chloro-6-fluorophenyl)-2-(dimethylamino)pyridine-3-carbonitrile
CID 94284848
5,7-dichloro-6-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 114514536
3-(2-chloro-6-fluorophenyl)-5-[3-chloro-5-(4-methylsulfanylphenyl)thiophen-2-yl]-1-methyl-1,2,4-triazole
CID 22065105
2-(2,6-dichlorophenyl)-3-fluoro-6-methylpyridine
CID 118807943
3-(2-chloro-6-fluorophenyl)-5-(4-methoxyphenyl)-1-methyl-1,2,4-triazole
CID 18995923
3-(2-chloro-6-fluorophenyl)-5-(4-chlorothiophen-3-yl)-1-methyl-1,2,4-triazole
CID 22065103
9-tert-butyl-8-(2-chlorophenyl)-2-(2,6-difluorophenyl)purine
CID 69423330
5-(2-chloro-4-ethylphenyl)-3-(2-chloro-6-fluorophenyl)-1-methyl-1,2,4-triazole
CID 21463656
3-(2-chloro-6-fluorophenyl)-5-(3,4-dichlorothiophen-2-yl)-1-methyl-1,2,4-triazole
CID 59876984

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonitrile?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonitrile (CID 629241) is 2-(2-chloro-6-fluorophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonitrile.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonitrile?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonitrile is CSc1ncc(C#N)c2nc(-c3c(F)cccc3Cl)nn12.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonitrile?
The InChIKey is RRPVQMMGHJVUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClFN5S/c1-21-13-17-6-7(5-16)12-18-11(19-20(12)13)10-8(14)3-2-4-9(10)15/h2-4,6H,1H3.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonitrile?
2-(2-chloro-6-fluorophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonitrile has a molecular weight of 319.75 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbonitrile is sourced from PubChem (CID 629241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).