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

C19H17Cl2N5OS — CID 44554903

IUPAC4-(2,4-dichlorophenyl)-2-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
SMILESC[C@@H]1COC[C@H](C)N1c1sc(-c2ncn[nH]2)c(-c2ccc(Cl)cc2Cl)c1C#N
InChIInChI=1S/C19H17Cl2N5OS/c1-10-7-27-8-11(2)26(10)19-14(6-22)16(13-4-3-12(20)5-15(13)21)17(28-19)18-23-9-24-25-18/h3-5,9-11H,7-8H2,1-2H3,(H,23,24,25)/t10-,11+
InChIKeyBSNWBBUDIRXBGD-PHIMTYICSA-N
MW434.35 g/mol
LogP4.99
Rot. Bonds3

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

4-(2,4-dichlorophenyl)-2-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile (PubChem CID 44554903) has the molecular formula C19H17Cl2N5OS and a molecular weight of 434.35 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-2-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-2-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
PubChem CID44554903
Molecular FormulaC19H17Cl2N5OS
Molecular Weight434.35 g/mol
Exact Mass433.05
IUPAC Name4-(2,4-dichlorophenyl)-2-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
SMILESC[C@@H]1COC[C@H](C)N1c1sc(-c2ncn[nH]2)c(-c2ccc(Cl)cc2Cl)c1C#N
InChIInChI=1S/C19H17Cl2N5OS/c1-10-7-27-8-11(2)26(10)19-14(6-22)16(13-4-3-12(20)5-15(13)21)17(28-19)18-23-9-24-25-18/h3-5,9-11H,7-8H2,1-2H3,(H,23,24,25)/t10-,11+
InChIKeyBSNWBBUDIRXBGD-PHIMTYICSA-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-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The IUPAC name of 4-(2,4-dichlorophenyl)-2-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile (CID 44554903) is 4-(2,4-dichlorophenyl)-2-[(3R,5S)-3,5-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-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichlorophenyl)-2-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile is C[C@@H]1COC[C@H](C)N1c1sc(-c2ncn[nH]2)c(-c2ccc(Cl)cc2Cl)c1C#N.
What is the InChIKey of 4-(2,4-dichlorophenyl)-2-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The InChIKey is BSNWBBUDIRXBGD-PHIMTYICSA-N. The full InChI is InChI=1S/C19H17Cl2N5OS/c1-10-7-27-8-11(2)26(10)19-14(6-22)16(13-4-3-12(20)5-15(13)21)17(28-19)18-23-9-24-25-18/h3-5,9-11H,7-8H2,1-2H3,(H,23,24,25)/t10-,11+.
What are the key properties of 4-(2,4-dichlorophenyl)-2-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
4-(2,4-dichlorophenyl)-2-[(3R,5S)-3,5-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-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile is sourced from PubChem (CID 44554903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).