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

C19H17Cl2N5OS — CID 44554569

IUPAC4-(2,4-dichlorophenyl)-2-(2,2-dimethylmorpholin-4-yl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
SMILESCC1(C)CN(c2sc(-c3ncn[nH]3)c(-c3ccc(Cl)cc3Cl)c2C#N)CCO1
InChIInChI=1S/C19H17Cl2N5OS/c1-19(2)9-26(5-6-27-19)18-13(8-22)15(12-4-3-11(20)7-14(12)21)16(28-18)17-23-10-24-25-17/h3-4,7,10H,5-6,9H2,1-2H3,(H,23,24,25)
InChIKeyLVQANDFSOGVEHX-UHFFFAOYSA-N
MW434.35 g/mol
LogP4.99
Rot. Bonds3

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

4-(2,4-dichlorophenyl)-2-(2,2-dimethylmorpholin-4-yl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile (PubChem CID 44554569) has the molecular formula C19H17Cl2N5OS and a molecular weight of 434.35 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-2-(2,2-dimethylmorpholin-4-yl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-2-(2,2-dimethylmorpholin-4-yl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
PubChem CID44554569
Molecular FormulaC19H17Cl2N5OS
Molecular Weight434.35 g/mol
Exact Mass433.05
IUPAC Name4-(2,4-dichlorophenyl)-2-(2,2-dimethylmorpholin-4-yl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
SMILESCC1(C)CN(c2sc(-c3ncn[nH]3)c(-c3ccc(Cl)cc3Cl)c2C#N)CCO1
InChIInChI=1S/C19H17Cl2N5OS/c1-19(2)9-26(5-6-27-19)18-13(8-22)15(12-4-3-11(20)7-14(12)21)16(28-18)17-23-10-24-25-17/h3-4,7,10H,5-6,9H2,1-2H3,(H,23,24,25)
InChIKeyLVQANDFSOGVEHX-UHFFFAOYSA-N
XLogP4.99
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.35
LogP ≤ 54.99
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-(2,2-dimethylmorpholin-4-yl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The IUPAC name of 4-(2,4-dichlorophenyl)-2-(2,2-dimethylmorpholin-4-yl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile (CID 44554569) is 4-(2,4-dichlorophenyl)-2-(2,2-dimethylmorpholin-4-yl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-2-(2,2-dimethylmorpholin-4-yl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichlorophenyl)-2-(2,2-dimethylmorpholin-4-yl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile is CC1(C)CN(c2sc(-c3ncn[nH]3)c(-c3ccc(Cl)cc3Cl)c2C#N)CCO1.
What is the InChIKey of 4-(2,4-dichlorophenyl)-2-(2,2-dimethylmorpholin-4-yl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The InChIKey is LVQANDFSOGVEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N5OS/c1-19(2)9-26(5-6-27-19)18-13(8-22)15(12-4-3-11(20)7-14(12)21)16(28-18)17-23-10-24-25-17/h3-4,7,10H,5-6,9H2,1-2H3,(H,23,24,25).
What are the key properties of 4-(2,4-dichlorophenyl)-2-(2,2-dimethylmorpholin-4-yl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
4-(2,4-dichlorophenyl)-2-(2,2-dimethylmorpholin-4-yl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile has a molecular weight of 434.35 g/mol, XLogP of 4.99, 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-(2,2-dimethylmorpholin-4-yl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile is sourced from PubChem (CID 44554569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).