4-(2,4-dichlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile

C18H12Cl2N4OS — CID 44555065

IUPAC4-(2,4-dichlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
SMILESN#Cc1c(C2=CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H12Cl2N4OS/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/h1-3,7,9H,4-6H2,(H,22,23,24)
InChIKeyQHVYFKFFBHLAQE-UHFFFAOYSA-N
MW403.29 g/mol
LogP5.18
Rot. Bonds3

About 4-(2,4-dichlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile

4-(2,4-dichlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile (PubChem CID 44555065) has the molecular formula C18H12Cl2N4OS and a molecular weight of 403.29 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
PubChem CID44555065
Molecular FormulaC18H12Cl2N4OS
Molecular Weight403.29 g/mol
Exact Mass402.01
IUPAC Name4-(2,4-dichlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
SMILESN#Cc1c(C2=CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H12Cl2N4OS/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/h1-3,7,9H,4-6H2,(H,22,23,24)
InChIKeyQHVYFKFFBHLAQE-UHFFFAOYSA-N
XLogP5.18
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.29
LogP ≤ 55.18
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-(3,6-dihydro-2H-pyran-4-yl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The IUPAC name of 4-(2,4-dichlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile (CID 44555065) is 4-(2,4-dichlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile is N#Cc1c(C2=CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The InChIKey is QHVYFKFFBHLAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N4OS/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/h1-3,7,9H,4-6H2,(H,22,23,24).
What are the key properties of 4-(2,4-dichlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
4-(2,4-dichlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile has a molecular weight of 403.29 g/mol, XLogP of 5.18, 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-(3,6-dihydro-2H-pyran-4-yl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile is sourced from PubChem (CID 44555065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).