2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide

C8H10N7O2S+ — CID 53294243

IUPAC2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide
SMILESC[n+]1cc(NC(=O)CSc2ncnc(N)n2)on1
InChIInChI=1S/C8H9N7O2S/c1-15-2-6(17-14-15)12-5(16)3-18-8-11-4-10-7(9)13-8/h2,4H,3H2,1H3,(H2-,9,10,11,12,13,14,16)/p+1
InChIKeyQUZDLFLNRHJIJG-UHFFFAOYSA-O
MW268.28 g/mol
LogP-1.00
Rot. Bonds4

About 2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide

2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide (PubChem CID 53294243) has the molecular formula C8H10N7O2S+ and a molecular weight of 268.28 g/mol. Its IUPAC name is 2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide
PubChem CID53294243
Molecular FormulaC8H10N7O2S+
Molecular Weight268.28 g/mol
Exact Mass268.06
IUPAC Name2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide
SMILESC[n+]1cc(NC(=O)CSc2ncnc(N)n2)on1
InChIInChI=1S/C8H9N7O2S/c1-15-2-6(17-14-15)12-5(16)3-18-8-11-4-10-7(9)13-8/h2,4H,3H2,1H3,(H2-,9,10,11,12,13,14,16)/p+1
InChIKeyQUZDLFLNRHJIJG-UHFFFAOYSA-O
XLogP-1.00
TPSA123.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 23914223
N-(3-methyloxadiazol-3-ium-5-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 53294285
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide
CID 53295635
5-[[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]-2-chlorobenzoic acid
CID 23886101
2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 21232399
2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide
CID 53294108
2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide
CID 53294130
2-(3-aminophenyl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide
CID 53294651
N-(3-ethyloxadiazol-3-ium-5-yl)-2-phenylsulfanylacetamide
CID 53293964
ethyl 2-[[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 23914225
ethyl 4-amino-2-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 16601512
2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 7415935

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide?
The IUPAC name of 2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide (CID 53294243) is 2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide.
What is the SMILES notation for 2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide?
The canonical SMILES for 2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide is C[n+]1cc(NC(=O)CSc2ncnc(N)n2)on1.
What is the InChIKey of 2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide?
The InChIKey is QUZDLFLNRHJIJG-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H9N7O2S/c1-15-2-6(17-14-15)12-5(16)3-18-8-11-4-10-7(9)13-8/h2,4H,3H2,1H3,(H2-,9,10,11,12,13,14,16)/p+1.
What are the key properties of 2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide?
2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide has a molecular weight of 268.28 g/mol, XLogP of -1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)acetamide is sourced from PubChem (CID 53294243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).