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

C18H15Cl2N5OS — CID 59250000

IUPAC4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-1,4-oxazepane
SMILES[C-]#[N+]c1c(N2CCCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H15Cl2N5OS/c1-21-15-14(12-4-3-11(19)9-13(12)20)16(17-22-10-23-24-17)27-18(15)25-5-2-7-26-8-6-25/h3-4,9-10H,2,5-8H2,(H,22,23,24)
InChIKeyHNJSEDFBTFFSCR-UHFFFAOYSA-N
MW420.33 g/mol
LogP5.28
Rot. Bonds3

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

4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-1,4-oxazepane (PubChem CID 59250000) has the molecular formula C18H15Cl2N5OS and a molecular weight of 420.33 g/mol. Its IUPAC name is 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-1,4-oxazepane
PubChem CID59250000
Molecular FormulaC18H15Cl2N5OS
Molecular Weight420.33 g/mol
Exact Mass419.04
IUPAC Name4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-1,4-oxazepane
SMILES[C-]#[N+]c1c(N2CCCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H15Cl2N5OS/c1-21-15-14(12-4-3-11(19)9-13(12)20)16(17-22-10-23-24-17)27-18(15)25-5-2-7-26-8-6-25/h3-4,9-10H,2,5-8H2,(H,22,23,24)
InChIKeyHNJSEDFBTFFSCR-UHFFFAOYSA-N
XLogP5.28
TPSA58.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.33
LogP ≤ 55.28
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]-1,4-oxazepane?
The IUPAC name of 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-1,4-oxazepane (CID 59250000) is 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-1,4-oxazepane.
What is the SMILES notation for 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-1,4-oxazepane?
The canonical SMILES for 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-1,4-oxazepane is [C-]#[N+]c1c(N2CCCOCC2)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]-1,4-oxazepane?
The InChIKey is HNJSEDFBTFFSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N5OS/c1-21-15-14(12-4-3-11(19)9-13(12)20)16(17-22-10-23-24-17)27-18(15)25-5-2-7-26-8-6-25/h3-4,9-10H,2,5-8H2,(H,22,23,24).
What are the key properties of 4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-1,4-oxazepane?
4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-1,4-oxazepane has a molecular weight of 420.33 g/mol, XLogP of 5.28, 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]-1,4-oxazepane is sourced from PubChem (CID 59250000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).