5-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-2H-triazole-4-carbonitrile

C12H6ClN5S — CID 122479058

IUPAC5-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(-c2ccc(Cl)cc2)ns1
InChIInChI=1S/C12H6ClN5S/c13-8-3-1-7(2-4-8)9-5-11(19-17-9)12-10(6-14)15-18-16-12/h1-5H,(H,15,16,18)
InChIKeyXXEMBEVXPMVFGR-UHFFFAOYSA-N
MW287.74 g/mol
LogP3.12
Rot. Bonds2

About 5-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-2H-triazole-4-carbonitrile

5-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-2H-triazole-4-carbonitrile (PubChem CID 122479058) has the molecular formula C12H6ClN5S and a molecular weight of 287.74 g/mol. Its IUPAC name is 5-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-2H-triazole-4-carbonitrile
PubChem CID122479058
Molecular FormulaC12H6ClN5S
Molecular Weight287.74 g/mol
Exact Mass287.00
IUPAC Name5-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(-c2ccc(Cl)cc2)ns1
InChIInChI=1S/C12H6ClN5S/c13-8-3-1-7(2-4-8)9-5-11(19-17-9)12-10(6-14)15-18-16-12/h1-5H,(H,15,16,18)
InChIKeyXXEMBEVXPMVFGR-UHFFFAOYSA-N
XLogP3.12
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122447293
5-[4-(4-chlorophenyl)-2,3-difluorophenyl]-2H-triazole-4-carbonitrile
CID 122477439
5-[2-(4-chlorophenyl)-1,3-benzothiazol-6-yl]-2H-triazole-4-carbonitrile
CID 122479044
5-[5-(4-chlorophenoxy)thiophen-2-yl]-2H-triazole-4-carbonitrile
CID 122478691
5-[2-(3,5-dichlorophenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
CID 122478311
5-[6-(3,4-difluorophenyl)-2-pyridinyl]-2H-triazole-4-carbonitrile
CID 122478783
5-[5-(6-methyl-3-pyridinyl)thiophen-2-yl]-2H-triazole-4-carbonitrile
CID 122479719
5-(2-chlorophenyl)-2H-triazole-4-carbonitrile
CID 82377911
5-[6-(3,4-dichlorophenyl)-4H-thiopyran-3-yl]-2H-triazole-4-carbonitrile
CID 123529779
5-[5-[4-(methylsulfanylamino)phenyl]thiophen-2-yl]-2H-triazole-4-carbonitrile
CID 170148104
5-(2-chloro-6-fluorophenyl)-2H-triazole-4-carbonitrile
CID 6414800
5-[4-(2-fluorophenyl)phenyl]-2H-triazole-4-carbonitrile
CID 122479332

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-2H-triazole-4-carbonitrile (CID 122479058) is 5-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cc(-c2ccc(Cl)cc2)ns1.
What is the InChIKey of 5-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-2H-triazole-4-carbonitrile?
The InChIKey is XXEMBEVXPMVFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClN5S/c13-8-3-1-7(2-4-8)9-5-11(19-17-9)12-10(6-14)15-18-16-12/h1-5H,(H,15,16,18).
What are the key properties of 5-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-2H-triazole-4-carbonitrile?
5-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-2H-triazole-4-carbonitrile has a molecular weight of 287.74 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122479058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).