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

C19H17Cl2N5OS — CID 44554233

IUPAC4-(2,4-dichlorophenyl)-2-[(2S)-2-ethylmorpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
SMILESCC[C@H]1CN(c2sc(-c3ncn[nH]3)c(-c3ccc(Cl)cc3Cl)c2C#N)CCO1
InChIInChI=1S/C19H17Cl2N5OS/c1-2-12-9-26(5-6-27-12)19-14(8-22)16(13-4-3-11(20)7-15(13)21)17(28-19)18-23-10-24-25-18/h3-4,7,10,12H,2,5-6,9H2,1H3,(H,23,24,25)/t12-/m0/s1
InChIKeyXWIMSJXPCRKKOX-LBPRGKRZSA-N
MW434.35 g/mol
LogP4.99
Rot. Bonds4

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

4-(2,4-dichlorophenyl)-2-[(2S)-2-ethylmorpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile (PubChem CID 44554233) has the molecular formula C19H17Cl2N5OS and a molecular weight of 434.35 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-2-[(2S)-2-ethylmorpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-2-[(2S)-2-ethylmorpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
PubChem CID44554233
Molecular FormulaC19H17Cl2N5OS
Molecular Weight434.35 g/mol
Exact Mass433.05
IUPAC Name4-(2,4-dichlorophenyl)-2-[(2S)-2-ethylmorpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
SMILESCC[C@H]1CN(c2sc(-c3ncn[nH]3)c(-c3ccc(Cl)cc3Cl)c2C#N)CCO1
InChIInChI=1S/C19H17Cl2N5OS/c1-2-12-9-26(5-6-27-12)19-14(8-22)16(13-4-3-11(20)7-15(13)21)17(28-19)18-23-10-24-25-18/h3-4,7,10,12H,2,5-6,9H2,1H3,(H,23,24,25)/t12-/m0/s1
InChIKeyXWIMSJXPCRKKOX-LBPRGKRZSA-N
XLogP4.99
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
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-[(2S)-2-ethylmorpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The IUPAC name of 4-(2,4-dichlorophenyl)-2-[(2S)-2-ethylmorpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile (CID 44554233) is 4-(2,4-dichlorophenyl)-2-[(2S)-2-ethylmorpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-2-[(2S)-2-ethylmorpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichlorophenyl)-2-[(2S)-2-ethylmorpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile is CC[C@H]1CN(c2sc(-c3ncn[nH]3)c(-c3ccc(Cl)cc3Cl)c2C#N)CCO1.
What is the InChIKey of 4-(2,4-dichlorophenyl)-2-[(2S)-2-ethylmorpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The InChIKey is XWIMSJXPCRKKOX-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H17Cl2N5OS/c1-2-12-9-26(5-6-27-12)19-14(8-22)16(13-4-3-11(20)7-15(13)21)17(28-19)18-23-10-24-25-18/h3-4,7,10,12H,2,5-6,9H2,1H3,(H,23,24,25)/t12-/m0/s1.
What are the key properties of 4-(2,4-dichlorophenyl)-2-[(2S)-2-ethylmorpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
4-(2,4-dichlorophenyl)-2-[(2S)-2-ethylmorpholin-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, 4 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-[(2S)-2-ethylmorpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile is sourced from PubChem (CID 44554233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).