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

C18H14Cl2FN5OS — CID 59250017

IUPAC(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine
SMILES[C-]#[N+]c1c(N2CCO[C@@H](CF)C2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H14Cl2FN5OS/c1-22-15-14(12-3-2-10(19)6-13(12)20)16(17-23-9-24-25-17)28-18(15)26-4-5-27-11(7-21)8-26/h2-3,6,9,11H,4-5,7-8H2,(H,23,24,25)/t11-/m0/s1
InChIKeyWRYPSHHLBCHETH-NSHDSACASA-N
MW438.32 g/mol
LogP5.23
Rot. Bonds4

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

(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine (PubChem CID 59250017) has the molecular formula C18H14Cl2FN5OS and a molecular weight of 438.32 g/mol. Its IUPAC name is (2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine.

Molecular Properties

Compound Name(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine
PubChem CID59250017
Molecular FormulaC18H14Cl2FN5OS
Molecular Weight438.32 g/mol
Exact Mass437.03
IUPAC Name(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine
SMILES[C-]#[N+]c1c(N2CCO[C@@H](CF)C2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H14Cl2FN5OS/c1-22-15-14(12-3-2-10(19)6-13(12)20)16(17-23-9-24-25-17)28-18(15)26-4-5-27-11(7-21)8-26/h2-3,6,9,11H,4-5,7-8H2,(H,23,24,25)/t11-/m0/s1
InChIKeyWRYPSHHLBCHETH-NSHDSACASA-N
XLogP5.23
TPSA58.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.32
LogP ≤ 55.23
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 (2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine?
The IUPAC name of (2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine (CID 59250017) is (2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine.
What is the SMILES notation for (2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine?
The canonical SMILES for (2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine is [C-]#[N+]c1c(N2CCO[C@@H](CF)C2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of (2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine?
The InChIKey is WRYPSHHLBCHETH-NSHDSACASA-N. The full InChI is InChI=1S/C18H14Cl2FN5OS/c1-22-15-14(12-3-2-10(19)6-13(12)20)16(17-23-9-24-25-17)28-18(15)26-4-5-27-11(7-21)8-26/h2-3,6,9,11H,4-5,7-8H2,(H,23,24,25)/t11-/m0/s1.
What are the key properties of (2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine?
(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine has a molecular weight of 438.32 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine is sourced from PubChem (CID 59250017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).