N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2H-triazol-4-ylsulfanyl)acetamide

C11H9ClF2N4O2S — CID 71710605

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-2-(2H-triazol-4-ylsulfanyl)acetamide
SMILESO=C(CSc1cn[nH]n1)Nc1ccc(OC(F)(F)Cl)cc1
InChIInChI=1S/C11H9ClF2N4O2S/c12-11(13,14)20-8-3-1-7(2-4-8)16-9(19)6-21-10-5-15-18-17-10/h1-5H,6H2,(H,16,19)(H,15,17,18)
InChIKeyPTDRRLUZHFIILB-UHFFFAOYSA-N
MW334.74 g/mol
LogP2.70
Rot. Bonds6

About N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2H-triazol-4-ylsulfanyl)acetamide

N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2H-triazol-4-ylsulfanyl)acetamide (PubChem CID 71710605) has the molecular formula C11H9ClF2N4O2S and a molecular weight of 334.74 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2H-triazol-4-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-(2H-triazol-4-ylsulfanyl)acetamide
PubChem CID71710605
Molecular FormulaC11H9ClF2N4O2S
Molecular Weight334.74 g/mol
Exact Mass334.01
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-(2H-triazol-4-ylsulfanyl)acetamide
SMILESO=C(CSc1cn[nH]n1)Nc1ccc(OC(F)(F)Cl)cc1
InChIInChI=1S/C11H9ClF2N4O2S/c12-11(13,14)20-8-3-1-7(2-4-8)16-9(19)6-21-10-5-15-18-17-10/h1-5H,6H2,(H,16,19)(H,15,17,18)
InChIKeyPTDRRLUZHFIILB-UHFFFAOYSA-N
XLogP2.70
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.74
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2H-triazol-4-ylsulfanyl)acetamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2H-triazol-4-ylsulfanyl)acetamide (CID 71710605) is N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2H-triazol-4-ylsulfanyl)acetamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2H-triazol-4-ylsulfanyl)acetamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2H-triazol-4-ylsulfanyl)acetamide is O=C(CSc1cn[nH]n1)Nc1ccc(OC(F)(F)Cl)cc1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2H-triazol-4-ylsulfanyl)acetamide?
The InChIKey is PTDRRLUZHFIILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF2N4O2S/c12-11(13,14)20-8-3-1-7(2-4-8)16-9(19)6-21-10-5-15-18-17-10/h1-5H,6H2,(H,16,19)(H,15,17,18).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2H-triazol-4-ylsulfanyl)acetamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2H-triazol-4-ylsulfanyl)acetamide has a molecular weight of 334.74 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2H-triazol-4-ylsulfanyl)acetamide is sourced from PubChem (CID 71710605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).