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

C12H7ClF3N3S — CID 79375532

IUPAC5-[2-chloro-5-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(Nc2cc(C(F)(F)F)ccc2Cl)c1C#N
InChIInChI=1S/C12H7ClF3N3S/c1-6-8(5-17)11(20-19-6)18-10-4-7(12(14,15)16)2-3-9(10)13/h2-4,18H,1H3
InChIKeySEPHWMKXDDNFTF-UHFFFAOYSA-N
MW317.72 g/mol
LogP4.74
Rot. Bonds2

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

5-[2-chloro-5-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carbonitrile (PubChem CID 79375532) has the molecular formula C12H7ClF3N3S and a molecular weight of 317.72 g/mol. Its IUPAC name is 5-[2-chloro-5-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-[2-chloro-5-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carbonitrile
PubChem CID79375532
Molecular FormulaC12H7ClF3N3S
Molecular Weight317.72 g/mol
Exact Mass317.00
IUPAC Name5-[2-chloro-5-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(Nc2cc(C(F)(F)F)ccc2Cl)c1C#N
InChIInChI=1S/C12H7ClF3N3S/c1-6-8(5-17)11(20-19-6)18-10-4-7(12(14,15)16)2-3-9(10)13/h2-4,18H,1H3
InChIKeySEPHWMKXDDNFTF-UHFFFAOYSA-N
XLogP4.74
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.72
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-5-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-[2-chloro-5-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carbonitrile (CID 79375532) is 5-[2-chloro-5-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-[2-chloro-5-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-[2-chloro-5-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carbonitrile is Cc1nsc(Nc2cc(C(F)(F)F)ccc2Cl)c1C#N.
What is the InChIKey of 5-[2-chloro-5-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carbonitrile?
The InChIKey is SEPHWMKXDDNFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3N3S/c1-6-8(5-17)11(20-19-6)18-10-4-7(12(14,15)16)2-3-9(10)13/h2-4,18H,1H3.
What are the key properties of 5-[2-chloro-5-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carbonitrile?
5-[2-chloro-5-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carbonitrile has a molecular weight of 317.72 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-5-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 79375532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).