3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylsulfanyl]-5-methyl-1,2-thiazole-4-carbonitrile

C12H7ClF3N3S2 — CID 4669890

IUPAC3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylsulfanyl]-5-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1snc(SCc2ncc(C(F)(F)F)cc2Cl)c1C#N
InChIInChI=1S/C12H7ClF3N3S2/c1-6-8(3-17)11(19-21-6)20-5-10-9(13)2-7(4-18-10)12(14,15)16/h2,4H,5H2,1H3
InChIKeyRKTKXCQAPWQGML-UHFFFAOYSA-N
MW349.79 g/mol
LogP4.68
Rot. Bonds3

About 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylsulfanyl]-5-methyl-1,2-thiazole-4-carbonitrile

3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylsulfanyl]-5-methyl-1,2-thiazole-4-carbonitrile (PubChem CID 4669890) has the molecular formula C12H7ClF3N3S2 and a molecular weight of 349.79 g/mol. Its IUPAC name is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylsulfanyl]-5-methyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylsulfanyl]-5-methyl-1,2-thiazole-4-carbonitrile
PubChem CID4669890
Molecular FormulaC12H7ClF3N3S2
Molecular Weight349.79 g/mol
Exact Mass348.97
IUPAC Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylsulfanyl]-5-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1snc(SCc2ncc(C(F)(F)F)cc2Cl)c1C#N
InChIInChI=1S/C12H7ClF3N3S2/c1-6-8(3-17)11(19-21-6)20-5-10-9(13)2-7(4-18-10)12(14,15)16/h2,4H,5H2,1H3
InChIKeyRKTKXCQAPWQGML-UHFFFAOYSA-N
XLogP4.68
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylsulfanyl]-5-methyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylsulfanyl]-5-methyl-1,2-thiazole-4-carbonitrile (CID 4669890) is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylsulfanyl]-5-methyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylsulfanyl]-5-methyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylsulfanyl]-5-methyl-1,2-thiazole-4-carbonitrile is Cc1snc(SCc2ncc(C(F)(F)F)cc2Cl)c1C#N.
What is the InChIKey of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylsulfanyl]-5-methyl-1,2-thiazole-4-carbonitrile?
The InChIKey is RKTKXCQAPWQGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3N3S2/c1-6-8(3-17)11(19-21-6)20-5-10-9(13)2-7(4-18-10)12(14,15)16/h2,4H,5H2,1H3.
What are the key properties of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylsulfanyl]-5-methyl-1,2-thiazole-4-carbonitrile?
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylsulfanyl]-5-methyl-1,2-thiazole-4-carbonitrile has a molecular weight of 349.79 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylsulfanyl]-5-methyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 4669890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).