N-[2-(4-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C12H13ClN4OS — CID 2460641

IUPACN-[2-(4-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)NCCc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN4OS/c13-10-3-1-9(2-4-10)5-6-14-11(18)7-19-12-15-8-16-17-12/h1-4,8H,5-7H2,(H,14,18)(H,15,16,17)
InChIKeyURKBSEAUJXRIJT-UHFFFAOYSA-N
MW296.78 g/mol
LogP1.91
Rot. Bonds6

About N-[2-(4-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-[2-(4-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 2460641) has the molecular formula C12H13ClN4OS and a molecular weight of 296.78 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID2460641
Molecular FormulaC12H13ClN4OS
Molecular Weight296.78 g/mol
Exact Mass296.05
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)NCCc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN4OS/c13-10-3-1-9(2-4-10)5-6-14-11(18)7-19-12-15-8-16-17-12/h1-4,8H,5-7H2,(H,14,18)(H,15,16,17)
InChIKeyURKBSEAUJXRIJT-UHFFFAOYSA-N
XLogP1.91
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 2460641) is N-[2-(4-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is O=C(CSc1ncn[nH]1)NCCc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is URKBSEAUJXRIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4OS/c13-10-3-1-9(2-4-10)5-6-14-11(18)7-19-12-15-8-16-17-12/h1-4,8H,5-7H2,(H,14,18)(H,15,16,17).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-[2-(4-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 296.78 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 2460641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).