5-[6-(3,4-dichlorophenyl)-4H-thiopyran-3-yl]-2H-triazole-4-carbonitrile

C14H8Cl2N4S — CID 123529779

IUPAC5-[6-(3,4-dichlorophenyl)-4H-thiopyran-3-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1C1=CSC(c2ccc(Cl)c(Cl)c2)=CC1
InChIInChI=1S/C14H8Cl2N4S/c15-10-3-1-8(5-11(10)16)13-4-2-9(7-21-13)14-12(6-17)18-20-19-14/h1,3-5,7H,2H2,(H,18,19,20)
InChIKeyOAWCGQMXTAWKLN-UHFFFAOYSA-N
MW335.22 g/mol
LogP4.50
Rot. Bonds2

About 5-[6-(3,4-dichlorophenyl)-4H-thiopyran-3-yl]-2H-triazole-4-carbonitrile

5-[6-(3,4-dichlorophenyl)-4H-thiopyran-3-yl]-2H-triazole-4-carbonitrile (PubChem CID 123529779) has the molecular formula C14H8Cl2N4S and a molecular weight of 335.22 g/mol. Its IUPAC name is 5-[6-(3,4-dichlorophenyl)-4H-thiopyran-3-yl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[6-(3,4-dichlorophenyl)-4H-thiopyran-3-yl]-2H-triazole-4-carbonitrile
PubChem CID123529779
Molecular FormulaC14H8Cl2N4S
Molecular Weight335.22 g/mol
Exact Mass333.98
IUPAC Name5-[6-(3,4-dichlorophenyl)-4H-thiopyran-3-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1C1=CSC(c2ccc(Cl)c(Cl)c2)=CC1
InChIInChI=1S/C14H8Cl2N4S/c15-10-3-1-8(5-11(10)16)13-4-2-9(7-21-13)14-12(6-17)18-20-19-14/h1,3-5,7H,2H2,(H,18,19,20)
InChIKeyOAWCGQMXTAWKLN-UHFFFAOYSA-N
XLogP4.50
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(3,4-dichlorophenyl)-4H-thiopyran-3-yl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[6-(3,4-dichlorophenyl)-4H-thiopyran-3-yl]-2H-triazole-4-carbonitrile (CID 123529779) is 5-[6-(3,4-dichlorophenyl)-4H-thiopyran-3-yl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[6-(3,4-dichlorophenyl)-4H-thiopyran-3-yl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[6-(3,4-dichlorophenyl)-4H-thiopyran-3-yl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1C1=CSC(c2ccc(Cl)c(Cl)c2)=CC1.
What is the InChIKey of 5-[6-(3,4-dichlorophenyl)-4H-thiopyran-3-yl]-2H-triazole-4-carbonitrile?
The InChIKey is OAWCGQMXTAWKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2N4S/c15-10-3-1-8(5-11(10)16)13-4-2-9(7-21-13)14-12(6-17)18-20-19-14/h1,3-5,7H,2H2,(H,18,19,20).
What are the key properties of 5-[6-(3,4-dichlorophenyl)-4H-thiopyran-3-yl]-2H-triazole-4-carbonitrile?
5-[6-(3,4-dichlorophenyl)-4H-thiopyran-3-yl]-2H-triazole-4-carbonitrile has a molecular weight of 335.22 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(3,4-dichlorophenyl)-4H-thiopyran-3-yl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 123529779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).