4-(4-bromo-2-chlorophenyl)-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile

C17H13BrClN5OS — CID 44554234

IUPAC4-(4-bromo-2-chlorophenyl)-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
SMILESN#Cc1c(N2CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(Br)cc1Cl
InChIInChI=1S/C17H13BrClN5OS/c18-10-1-2-11(13(19)7-10)14-12(8-20)17(24-3-5-25-6-4-24)26-15(14)16-21-9-22-23-16/h1-2,7,9H,3-6H2,(H,21,22,23)
InChIKeySSYQBJUWDBXXOM-UHFFFAOYSA-N
MW450.75 g/mol
LogP4.32
Rot. Bonds3

About 4-(4-bromo-2-chlorophenyl)-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile

4-(4-bromo-2-chlorophenyl)-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile (PubChem CID 44554234) has the molecular formula C17H13BrClN5OS and a molecular weight of 450.75 g/mol. Its IUPAC name is 4-(4-bromo-2-chlorophenyl)-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-(4-bromo-2-chlorophenyl)-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
PubChem CID44554234
Molecular FormulaC17H13BrClN5OS
Molecular Weight450.75 g/mol
Exact Mass448.97
IUPAC Name4-(4-bromo-2-chlorophenyl)-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
SMILESN#Cc1c(N2CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(Br)cc1Cl
InChIInChI=1S/C17H13BrClN5OS/c18-10-1-2-11(13(19)7-10)14-12(8-20)17(24-3-5-25-6-4-24)26-15(14)16-21-9-22-23-16/h1-2,7,9H,3-6H2,(H,21,22,23)
InChIKeySSYQBJUWDBXXOM-UHFFFAOYSA-N
XLogP4.32
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.75
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-chlorophenyl)-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The IUPAC name of 4-(4-bromo-2-chlorophenyl)-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile (CID 44554234) is 4-(4-bromo-2-chlorophenyl)-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile.
What is the SMILES notation for 4-(4-bromo-2-chlorophenyl)-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The canonical SMILES for 4-(4-bromo-2-chlorophenyl)-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile is N#Cc1c(N2CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(Br)cc1Cl.
What is the InChIKey of 4-(4-bromo-2-chlorophenyl)-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The InChIKey is SSYQBJUWDBXXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClN5OS/c18-10-1-2-11(13(19)7-10)14-12(8-20)17(24-3-5-25-6-4-24)26-15(14)16-21-9-22-23-16/h1-2,7,9H,3-6H2,(H,21,22,23).
What are the key properties of 4-(4-bromo-2-chlorophenyl)-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
4-(4-bromo-2-chlorophenyl)-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile has a molecular weight of 450.75 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-chlorophenyl)-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile is sourced from PubChem (CID 44554234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).