2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide

C10H15N6O2S+ — CID 53277299

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide
SMILESCC(C)[n+]1cc(NC(=O)CSc2nncn2C)on1
InChIInChI=1S/C10H14N6O2S/c1-7(2)16-4-9(18-14-16)12-8(17)5-19-10-13-11-6-15(10)3/h4,6-7H,5H2,1-3H3/p+1
InChIKeyOFYNMIXVPLNHEB-UHFFFAOYSA-O
MW283.34 g/mol
LogP0.40
Rot. Bonds5

About 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide (PubChem CID 53277299) has the molecular formula C10H15N6O2S+ and a molecular weight of 283.34 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide
PubChem CID53277299
Molecular FormulaC10H15N6O2S+
Molecular Weight283.34 g/mol
Exact Mass283.10
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide
SMILESCC(C)[n+]1cc(NC(=O)CSc2nncn2C)on1
InChIInChI=1S/C10H14N6O2S/c1-7(2)16-4-9(18-14-16)12-8(17)5-19-10-13-11-6-15(10)3/h4,6-7H,5H2,1-3H3/p+1
InChIKeyOFYNMIXVPLNHEB-UHFFFAOYSA-O
XLogP0.40
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(1-phenyltetrazol-5-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide
CID 53294777
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27548922
2-(3-aminophenyl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide
CID 53294651
N-(5-methylhexan-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46608691
2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide
CID 53294401
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1250957
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2515155
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 4033040
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 2059467
N-(2-bromophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2340829
N-(3-methylbutan-2-yl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 51153959
N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetamide
CID 3618238

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide (CID 53277299) is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide is CC(C)[n+]1cc(NC(=O)CSc2nncn2C)on1.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide?
The InChIKey is OFYNMIXVPLNHEB-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H14N6O2S/c1-7(2)16-4-9(18-14-16)12-8(17)5-19-10-13-11-6-15(10)3/h4,6-7H,5H2,1-3H3/p+1.
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide?
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide has a molecular weight of 283.34 g/mol, XLogP of 0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide is sourced from PubChem (CID 53277299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).