4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine

C17H13Cl2N5OS — CID 59250005

IUPAC4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine
SMILES[C-]#[N+]c1c(N2CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H13Cl2N5OS/c1-20-14-13(11-3-2-10(18)8-12(11)19)15(16-21-9-22-23-16)26-17(14)24-4-6-25-7-5-24/h2-3,8-9H,4-7H2,(H,21,22,23)
InChIKeyIYOSWSJSORJOOM-UHFFFAOYSA-N
MW406.30 g/mol
LogP4.89
Rot. Bonds3

About 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine

4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine (PubChem CID 59250005) has the molecular formula C17H13Cl2N5OS and a molecular weight of 406.30 g/mol. Its IUPAC name is 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine
PubChem CID59250005
Molecular FormulaC17H13Cl2N5OS
Molecular Weight406.30 g/mol
Exact Mass405.02
IUPAC Name4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine
SMILES[C-]#[N+]c1c(N2CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H13Cl2N5OS/c1-20-14-13(11-3-2-10(18)8-12(11)19)15(16-21-9-22-23-16)26-17(14)24-4-6-25-7-5-24/h2-3,8-9H,4-7H2,(H,21,22,23)
InChIKeyIYOSWSJSORJOOM-UHFFFAOYSA-N
XLogP4.89
TPSA58.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.30
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine?
The IUPAC name of 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine (CID 59250005) is 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine.
What is the SMILES notation for 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine?
The canonical SMILES for 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine is [C-]#[N+]c1c(N2CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine?
The InChIKey is IYOSWSJSORJOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N5OS/c1-20-14-13(11-3-2-10(18)8-12(11)19)15(16-21-9-22-23-16)26-17(14)24-4-6-25-7-5-24/h2-3,8-9H,4-7H2,(H,21,22,23).
What are the key properties of 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine?
4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine has a molecular weight of 406.30 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine is sourced from PubChem (CID 59250005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).