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

C17H14ClN5OS — CID 70693798

IUPAC4-(4-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(Cl)cc1
InChIInChI=1S/C17H14ClN5OS/c18-12-3-1-11(2-4-12)14-13(9-19)17(23-5-7-24-8-6-23)25-15(14)16-20-10-21-22-16/h1-4,10H,5-8H2,(H,20,21,22)
InChIKeyZKIFWXXJISFGDP-UHFFFAOYSA-N
MW371.85 g/mol
LogP3.56
Rot. Bonds3

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

4-(4-chlorophenyl)-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile (PubChem CID 70693798) has the molecular formula C17H14ClN5OS and a molecular weight of 371.85 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
PubChem CID70693798
Molecular FormulaC17H14ClN5OS
Molecular Weight371.85 g/mol
Exact Mass371.06
IUPAC Name4-(4-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(Cl)cc1
InChIInChI=1S/C17H14ClN5OS/c18-12-3-1-11(2-4-12)14-13(9-19)17(23-5-7-24-8-6-23)25-15(14)16-20-10-21-22-16/h1-4,10H,5-8H2,(H,20,21,22)
InChIKeyZKIFWXXJISFGDP-UHFFFAOYSA-N
XLogP3.56
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.85
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The IUPAC name of 4-(4-chlorophenyl)-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile (CID 70693798) is 4-(4-chlorophenyl)-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The canonical SMILES for 4-(4-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(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The InChIKey is ZKIFWXXJISFGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5OS/c18-12-3-1-11(2-4-12)14-13(9-19)17(23-5-7-24-8-6-23)25-15(14)16-20-10-21-22-16/h1-4,10H,5-8H2,(H,20,21,22).
What are the key properties of 4-(4-chlorophenyl)-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
4-(4-chlorophenyl)-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile has a molecular weight of 371.85 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile is sourced from PubChem (CID 70693798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).