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

C17H13BrClN5OS — CID 59249990

IUPAC4-[4-(4-bromo-2-chlorophenyl)-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(Br)cc1Cl
InChIInChI=1S/C17H13BrClN5OS/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)
InChIKeySACSQLYSARMSMH-UHFFFAOYSA-N
MW450.75 g/mol
LogP5.00
Rot. Bonds3

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

4-[4-(4-bromo-2-chlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine (PubChem CID 59249990) has the molecular formula C17H13BrClN5OS and a molecular weight of 450.75 g/mol. Its IUPAC name is 4-[4-(4-bromo-2-chlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-(4-bromo-2-chlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine
PubChem CID59249990
Molecular FormulaC17H13BrClN5OS
Molecular Weight450.75 g/mol
Exact Mass448.97
IUPAC Name4-[4-(4-bromo-2-chlorophenyl)-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(Br)cc1Cl
InChIInChI=1S/C17H13BrClN5OS/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)
InChIKeySACSQLYSARMSMH-UHFFFAOYSA-N
XLogP5.00
TPSA58.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.75
LogP ≤ 55.00
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-(4-bromo-2-chlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine?
The IUPAC name of 4-[4-(4-bromo-2-chlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine (CID 59249990) is 4-[4-(4-bromo-2-chlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine.
What is the SMILES notation for 4-[4-(4-bromo-2-chlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine?
The canonical SMILES for 4-[4-(4-bromo-2-chlorophenyl)-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(Br)cc1Cl.
What is the InChIKey of 4-[4-(4-bromo-2-chlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine?
The InChIKey is SACSQLYSARMSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClN5OS/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-(4-bromo-2-chlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine?
4-[4-(4-bromo-2-chlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine has a molecular weight of 450.75 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-bromo-2-chlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine is sourced from PubChem (CID 59249990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).