2-(4-phenylselenadiazol-5-yl)sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide

C12H10N6OSSe — CID 139219828

IUPAC2-(4-phenylselenadiazol-5-yl)sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
SMILESO=C(CSc1[se]nnc1-c1ccccc1)Nc1ncn[nH]1
InChIInChI=1S/C12H10N6OSSe/c19-9(15-12-13-7-14-17-12)6-20-11-10(16-18-21-11)8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,13,14,15,17,19)
InChIKeyREKIQLWOSIHYSD-UHFFFAOYSA-N
MW365.28 g/mol
LogP1.05
Rot. Bonds5

About 2-(4-phenylselenadiazol-5-yl)sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide

2-(4-phenylselenadiazol-5-yl)sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide (PubChem CID 139219828) has the molecular formula C12H10N6OSSe and a molecular weight of 365.28 g/mol. Its IUPAC name is 2-(4-phenylselenadiazol-5-yl)sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide.

Molecular Properties

Compound Name2-(4-phenylselenadiazol-5-yl)sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
PubChem CID139219828
Molecular FormulaC12H10N6OSSe
Molecular Weight365.28 g/mol
Exact Mass365.98
IUPAC Name2-(4-phenylselenadiazol-5-yl)sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
SMILESO=C(CSc1[se]nnc1-c1ccccc1)Nc1ncn[nH]1
InChIInChI=1S/C12H10N6OSSe/c19-9(15-12-13-7-14-17-12)6-20-11-10(16-18-21-11)8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,13,14,15,17,19)
InChIKeyREKIQLWOSIHYSD-UHFFFAOYSA-N
XLogP1.05
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.28
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-phenylthiadiazol-5-yl)sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 139219820
2-[4-(4-chlorophenyl)thiadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 139219821
2-[4-(4-cyanophenyl)thiadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 139219822
2-[4-(4-methylphenyl)thiadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 139219823
2-[4-(3-chlorophenyl)thiadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 139219826
2-[4-(3-nitrophenyl)thiadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 139219827
2-[4-(4-chlorophenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 139219829
2-[4-(4-cyanophenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 139219830
2-[4-(4-methylphenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 139219831
2-[4-(3-chlorophenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 139219834
2-[4-(3-nitrophenyl)selenadiazol-5-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 139219835

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylselenadiazol-5-yl)sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide?
The IUPAC name of 2-(4-phenylselenadiazol-5-yl)sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide (CID 139219828) is 2-(4-phenylselenadiazol-5-yl)sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide.
What is the SMILES notation for 2-(4-phenylselenadiazol-5-yl)sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide?
The canonical SMILES for 2-(4-phenylselenadiazol-5-yl)sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide is O=C(CSc1[se]nnc1-c1ccccc1)Nc1ncn[nH]1.
What is the InChIKey of 2-(4-phenylselenadiazol-5-yl)sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide?
The InChIKey is REKIQLWOSIHYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6OSSe/c19-9(15-12-13-7-14-17-12)6-20-11-10(16-18-21-11)8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,13,14,15,17,19).
What are the key properties of 2-(4-phenylselenadiazol-5-yl)sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide?
2-(4-phenylselenadiazol-5-yl)sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide has a molecular weight of 365.28 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylselenadiazol-5-yl)sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide is sourced from PubChem (CID 139219828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).