2-[2-(3,4-dichlorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)imidazol-4-yl]acetonitrile

C16H11Cl2N5S — CID 137442128

IUPAC2-[2-(3,4-dichlorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)imidazol-4-yl]acetonitrile
SMILESCSc1nccc(-n2c(CC#N)cnc2-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C16H11Cl2N5S/c1-24-16-20-7-5-14(22-16)23-11(4-6-19)9-21-15(23)10-2-3-12(17)13(18)8-10/h2-3,5,7-9H,4H2,1H3
InChIKeyCXOSWUQQVXDGGR-UHFFFAOYSA-N
MW376.27 g/mol
LogP4.42
Rot. Bonds4

About 2-[2-(3,4-dichlorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)imidazol-4-yl]acetonitrile

2-[2-(3,4-dichlorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)imidazol-4-yl]acetonitrile (PubChem CID 137442128) has the molecular formula C16H11Cl2N5S and a molecular weight of 376.27 g/mol. Its IUPAC name is 2-[2-(3,4-dichlorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)imidazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(3,4-dichlorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)imidazol-4-yl]acetonitrile
PubChem CID137442128
Molecular FormulaC16H11Cl2N5S
Molecular Weight376.27 g/mol
Exact Mass375.01
IUPAC Name2-[2-(3,4-dichlorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)imidazol-4-yl]acetonitrile
SMILESCSc1nccc(-n2c(CC#N)cnc2-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C16H11Cl2N5S/c1-24-16-20-7-5-14(22-16)23-11(4-6-19)9-21-15(23)10-2-3-12(17)13(18)8-10/h2-3,5,7-9H,4H2,1H3
InChIKeyCXOSWUQQVXDGGR-UHFFFAOYSA-N
XLogP4.42
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dichlorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)imidazol-4-yl]acetonitrile?
The IUPAC name of 2-[2-(3,4-dichlorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)imidazol-4-yl]acetonitrile (CID 137442128) is 2-[2-(3,4-dichlorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)imidazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[2-(3,4-dichlorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)imidazol-4-yl]acetonitrile?
The canonical SMILES for 2-[2-(3,4-dichlorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)imidazol-4-yl]acetonitrile is CSc1nccc(-n2c(CC#N)cnc2-c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 2-[2-(3,4-dichlorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)imidazol-4-yl]acetonitrile?
The InChIKey is CXOSWUQQVXDGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N5S/c1-24-16-20-7-5-14(22-16)23-11(4-6-19)9-21-15(23)10-2-3-12(17)13(18)8-10/h2-3,5,7-9H,4H2,1H3.
What are the key properties of 2-[2-(3,4-dichlorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)imidazol-4-yl]acetonitrile?
2-[2-(3,4-dichlorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)imidazol-4-yl]acetonitrile has a molecular weight of 376.27 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dichlorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)imidazol-4-yl]acetonitrile is sourced from PubChem (CID 137442128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).