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

C12H5Cl2N5S — CID 122478311

IUPAC5-[2-(3,5-dichlorophenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1csc(-c2cc(Cl)cc(Cl)c2)n1
InChIInChI=1S/C12H5Cl2N5S/c13-7-1-6(2-8(14)3-7)12-16-10(5-20-12)11-9(4-15)17-19-18-11/h1-3,5H,(H,17,18,19)
InChIKeyLRZGRRAPESKLOJ-UHFFFAOYSA-N
MW322.18 g/mol
LogP3.77
Rot. Bonds2

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

5-[2-(3,5-dichlorophenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile (PubChem CID 122478311) has the molecular formula C12H5Cl2N5S and a molecular weight of 322.18 g/mol. Its IUPAC name is 5-[2-(3,5-dichlorophenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[2-(3,5-dichlorophenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
PubChem CID122478311
Molecular FormulaC12H5Cl2N5S
Molecular Weight322.18 g/mol
Exact Mass320.96
IUPAC Name5-[2-(3,5-dichlorophenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1csc(-c2cc(Cl)cc(Cl)c2)n1
InChIInChI=1S/C12H5Cl2N5S/c13-7-1-6(2-8(14)3-7)12-16-10(5-20-12)11-9(4-15)17-19-18-11/h1-3,5H,(H,17,18,19)
InChIKeyLRZGRRAPESKLOJ-UHFFFAOYSA-N
XLogP3.77
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
CID 122478313
5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
CID 122478309
5-(2-tert-butyl-1,3-thiazol-4-yl)-2H-triazole-4-carbonitrile
CID 122478497
5-[2-(4-chlorophenyl)-1,3-benzothiazol-6-yl]-2H-triazole-4-carbonitrile
CID 122479044
5-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-2H-triazole-4-carbonitrile
CID 122479058
5-(2-piperidin-1-yl-1,3-thiazol-4-yl)-2H-triazole-4-carbonitrile
CID 122478416
5-[6-(3,4-difluorophenyl)-2-pyridinyl]-2H-triazole-4-carbonitrile
CID 122478783
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-chlorophenyl)-2H-triazole-4-carbonitrile
CID 82377911
5-[2-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
CID 122478531
5-[3-chloro-5-[(4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122477493

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,5-dichlorophenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[2-(3,5-dichlorophenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile (CID 122478311) is 5-[2-(3,5-dichlorophenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[2-(3,5-dichlorophenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[2-(3,5-dichlorophenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1csc(-c2cc(Cl)cc(Cl)c2)n1.
What is the InChIKey of 5-[2-(3,5-dichlorophenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile?
The InChIKey is LRZGRRAPESKLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl2N5S/c13-7-1-6(2-8(14)3-7)12-16-10(5-20-12)11-9(4-15)17-19-18-11/h1-3,5H,(H,17,18,19).
What are the key properties of 5-[2-(3,5-dichlorophenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile?
5-[2-(3,5-dichlorophenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile has a molecular weight of 322.18 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,5-dichlorophenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).