N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propanamide

C21H14Cl2N6OS — CID 46866064

IUPACN-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propanamide
SMILESCCC(=O)Nc1cc(-c2sc(-c3ncn[nH]3)c(-c3ccc(Cl)cc3Cl)c2C#N)ccn1
InChIInChI=1S/C21H14Cl2N6OS/c1-2-17(30)28-16-7-11(5-6-25-16)19-14(9-24)18(13-4-3-12(22)8-15(13)23)20(31-19)21-26-10-27-29-21/h3-8,10H,2H2,1H3,(H,25,28,30)(H,26,27,29)
InChIKeyCPGOLLWZMBRZBQ-UHFFFAOYSA-N
MW469.36 g/mol
LogP5.79
Rot. Bonds5

About N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propanamide

N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propanamide (PubChem CID 46866064) has the molecular formula C21H14Cl2N6OS and a molecular weight of 469.36 g/mol. Its IUPAC name is N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propanamide.

Molecular Properties

Compound NameN-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propanamide
PubChem CID46866064
Molecular FormulaC21H14Cl2N6OS
Molecular Weight469.36 g/mol
Exact Mass468.03
IUPAC NameN-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propanamide
SMILESCCC(=O)Nc1cc(-c2sc(-c3ncn[nH]3)c(-c3ccc(Cl)cc3Cl)c2C#N)ccn1
InChIInChI=1S/C21H14Cl2N6OS/c1-2-17(30)28-16-7-11(5-6-25-16)19-14(9-24)18(13-4-3-12(22)8-15(13)23)20(31-19)21-26-10-27-29-21/h3-8,10H,2H2,1H3,(H,25,28,30)(H,26,27,29)
InChIKeyCPGOLLWZMBRZBQ-UHFFFAOYSA-N
XLogP5.79
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.36
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propanamide?
The IUPAC name of N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propanamide (CID 46866064) is N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propanamide.
What is the SMILES notation for N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propanamide?
The canonical SMILES for N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propanamide is CCC(=O)Nc1cc(-c2sc(-c3ncn[nH]3)c(-c3ccc(Cl)cc3Cl)c2C#N)ccn1.
What is the InChIKey of N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propanamide?
The InChIKey is CPGOLLWZMBRZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N6OS/c1-2-17(30)28-16-7-11(5-6-25-16)19-14(9-24)18(13-4-3-12(22)8-15(13)23)20(31-19)21-26-10-27-29-21/h3-8,10H,2H2,1H3,(H,25,28,30)(H,26,27,29).
What are the key properties of N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propanamide?
N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propanamide has a molecular weight of 469.36 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propanamide is sourced from PubChem (CID 46866064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).