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

C17H13Cl2N5OS — CID 67073110

IUPAC4-(2,4-dichlorophenyl)-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)cc1Cl
InChIInChI=1S/C17H13Cl2N5OS/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)
InChIKeyXPMQWMAEFFQIRZ-UHFFFAOYSA-N
MW406.30 g/mol
LogP4.22
Rot. Bonds3

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

4-(2,4-dichlorophenyl)-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile (PubChem CID 67073110) has the molecular formula C17H13Cl2N5OS and a molecular weight of 406.30 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
PubChem CID67073110
Molecular FormulaC17H13Cl2N5OS
Molecular Weight406.30 g/mol
Exact Mass405.02
IUPAC Name4-(2,4-dichlorophenyl)-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)cc1Cl
InChIInChI=1S/C17H13Cl2N5OS/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)
InChIKeyXPMQWMAEFFQIRZ-UHFFFAOYSA-N
XLogP4.22
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.30
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The IUPAC name of 4-(2,4-dichlorophenyl)-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile (CID 67073110) is 4-(2,4-dichlorophenyl)-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichlorophenyl)-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)cc1Cl.
What is the InChIKey of 4-(2,4-dichlorophenyl)-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The InChIKey is XPMQWMAEFFQIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N5OS/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-(2,4-dichlorophenyl)-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
4-(2,4-dichlorophenyl)-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile has a molecular weight of 406.30 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile is sourced from PubChem (CID 67073110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).