4-(2,4-dichlorophenyl)-2-pyridin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile

C18H9Cl2N5S — CID 46866366

IUPAC4-(2,4-dichlorophenyl)-2-pyridin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
SMILESN#Cc1c(-c2ccncc2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H9Cl2N5S/c19-11-1-2-12(14(20)7-11)15-13(8-21)16(10-3-5-22-6-4-10)26-17(15)18-23-9-24-25-18/h1-7,9H,(H,23,24,25)
InChIKeyMTIIHIYVOZCGDE-UHFFFAOYSA-N
MW398.28 g/mol
LogP5.44
Rot. Bonds3

About 4-(2,4-dichlorophenyl)-2-pyridin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile

4-(2,4-dichlorophenyl)-2-pyridin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile (PubChem CID 46866366) has the molecular formula C18H9Cl2N5S and a molecular weight of 398.28 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-2-pyridin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-2-pyridin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
PubChem CID46866366
Molecular FormulaC18H9Cl2N5S
Molecular Weight398.28 g/mol
Exact Mass397.00
IUPAC Name4-(2,4-dichlorophenyl)-2-pyridin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
SMILESN#Cc1c(-c2ccncc2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H9Cl2N5S/c19-11-1-2-12(14(20)7-11)15-13(8-21)16(10-3-5-22-6-4-10)26-17(15)18-23-9-24-25-18/h1-7,9H,(H,23,24,25)
InChIKeyMTIIHIYVOZCGDE-UHFFFAOYSA-N
XLogP5.44
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.28
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-2-pyridin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The IUPAC name of 4-(2,4-dichlorophenyl)-2-pyridin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile (CID 46866366) is 4-(2,4-dichlorophenyl)-2-pyridin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-2-pyridin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichlorophenyl)-2-pyridin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile is N#Cc1c(-c2ccncc2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichlorophenyl)-2-pyridin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The InChIKey is MTIIHIYVOZCGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl2N5S/c19-11-1-2-12(14(20)7-11)15-13(8-21)16(10-3-5-22-6-4-10)26-17(15)18-23-9-24-25-18/h1-7,9H,(H,23,24,25).
What are the key properties of 4-(2,4-dichlorophenyl)-2-pyridin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
4-(2,4-dichlorophenyl)-2-pyridin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile has a molecular weight of 398.28 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-2-pyridin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile is sourced from PubChem (CID 46866366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).