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

C18H14Cl2N4OS — CID 44554235

IUPAC4-(2,4-dichlorophenyl)-2-(oxan-4-yl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
SMILESN#Cc1c(C2CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H14Cl2N4OS/c19-11-1-2-12(14(20)7-11)15-13(8-21)16(10-3-5-25-6-4-10)26-17(15)18-22-9-23-24-18/h1-2,7,9-10H,3-6H2,(H,22,23,24)
InChIKeyLGCKXLZQTWATKP-UHFFFAOYSA-N
MW405.31 g/mol
LogP5.27
Rot. Bonds3

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

4-(2,4-dichlorophenyl)-2-(oxan-4-yl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile (PubChem CID 44554235) has the molecular formula C18H14Cl2N4OS and a molecular weight of 405.31 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-2-(oxan-4-yl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-2-(oxan-4-yl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
PubChem CID44554235
Molecular FormulaC18H14Cl2N4OS
Molecular Weight405.31 g/mol
Exact Mass404.03
IUPAC Name4-(2,4-dichlorophenyl)-2-(oxan-4-yl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
SMILESN#Cc1c(C2CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H14Cl2N4OS/c19-11-1-2-12(14(20)7-11)15-13(8-21)16(10-3-5-25-6-4-10)26-17(15)18-22-9-23-24-18/h1-2,7,9-10H,3-6H2,(H,22,23,24)
InChIKeyLGCKXLZQTWATKP-UHFFFAOYSA-N
XLogP5.27
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.31
LogP ≤ 55.27
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-(oxan-4-yl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The IUPAC name of 4-(2,4-dichlorophenyl)-2-(oxan-4-yl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile (CID 44554235) is 4-(2,4-dichlorophenyl)-2-(oxan-4-yl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-2-(oxan-4-yl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichlorophenyl)-2-(oxan-4-yl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile is N#Cc1c(C2CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichlorophenyl)-2-(oxan-4-yl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The InChIKey is LGCKXLZQTWATKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N4OS/c19-11-1-2-12(14(20)7-11)15-13(8-21)16(10-3-5-25-6-4-10)26-17(15)18-22-9-23-24-18/h1-2,7,9-10H,3-6H2,(H,22,23,24).
What are the key properties of 4-(2,4-dichlorophenyl)-2-(oxan-4-yl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
4-(2,4-dichlorophenyl)-2-(oxan-4-yl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile has a molecular weight of 405.31 g/mol, XLogP of 5.27, 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-(oxan-4-yl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile is sourced from PubChem (CID 44554235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).