4-[2-chloro-4-(trifluoromethyl)phenyl]-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile

C18H13ClF3N5OS — CID 44554573

IUPAC4-[2-chloro-4-(trifluoromethyl)phenyl]-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
SMILESN#Cc1c(N2CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H13ClF3N5OS/c19-13-7-10(18(20,21)22)1-2-11(13)14-12(8-23)17(27-3-5-28-6-4-27)29-15(14)16-24-9-25-26-16/h1-2,7,9H,3-6H2,(H,24,25,26)
InChIKeyWUDXVHAVBNYGKK-UHFFFAOYSA-N
MW439.85 g/mol
LogP4.58
Rot. Bonds3

About 4-[2-chloro-4-(trifluoromethyl)phenyl]-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile

4-[2-chloro-4-(trifluoromethyl)phenyl]-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile (PubChem CID 44554573) has the molecular formula C18H13ClF3N5OS and a molecular weight of 439.85 g/mol. Its IUPAC name is 4-[2-chloro-4-(trifluoromethyl)phenyl]-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-[2-chloro-4-(trifluoromethyl)phenyl]-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
PubChem CID44554573
Molecular FormulaC18H13ClF3N5OS
Molecular Weight439.85 g/mol
Exact Mass439.05
IUPAC Name4-[2-chloro-4-(trifluoromethyl)phenyl]-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
SMILESN#Cc1c(N2CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H13ClF3N5OS/c19-13-7-10(18(20,21)22)1-2-11(13)14-12(8-23)17(27-3-5-28-6-4-27)29-15(14)16-24-9-25-26-16/h1-2,7,9H,3-6H2,(H,24,25,26)
InChIKeyWUDXVHAVBNYGKK-UHFFFAOYSA-N
XLogP4.58
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.85
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-(trifluoromethyl)phenyl]-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The IUPAC name of 4-[2-chloro-4-(trifluoromethyl)phenyl]-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile (CID 44554573) is 4-[2-chloro-4-(trifluoromethyl)phenyl]-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile.
What is the SMILES notation for 4-[2-chloro-4-(trifluoromethyl)phenyl]-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The canonical SMILES for 4-[2-chloro-4-(trifluoromethyl)phenyl]-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(C(F)(F)F)cc1Cl.
What is the InChIKey of 4-[2-chloro-4-(trifluoromethyl)phenyl]-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The InChIKey is WUDXVHAVBNYGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N5OS/c19-13-7-10(18(20,21)22)1-2-11(13)14-12(8-23)17(27-3-5-28-6-4-27)29-15(14)16-24-9-25-26-16/h1-2,7,9H,3-6H2,(H,24,25,26).
What are the key properties of 4-[2-chloro-4-(trifluoromethyl)phenyl]-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
4-[2-chloro-4-(trifluoromethyl)phenyl]-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile has a molecular weight of 439.85 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(trifluoromethyl)phenyl]-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile is sourced from PubChem (CID 44554573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).