N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxothiolan-3-amine

C9H16N4O2S2 — CID 55092606

IUPACN-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxothiolan-3-amine
SMILESCc1nc(SCCNC2CCS(=O)(=O)C2)n[nH]1
InChIInChI=1S/C9H16N4O2S2/c1-7-11-9(13-12-7)16-4-3-10-8-2-5-17(14,15)6-8/h8,10H,2-6H2,1H3,(H,11,12,13)
InChIKeyWVHNWZKPRSOSBI-UHFFFAOYSA-N
MW276.39 g/mol
LogP-0.02
Rot. Bonds5

About N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxothiolan-3-amine

N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxothiolan-3-amine (PubChem CID 55092606) has the molecular formula C9H16N4O2S2 and a molecular weight of 276.39 g/mol. Its IUPAC name is N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxothiolan-3-amine
PubChem CID55092606
Molecular FormulaC9H16N4O2S2
Molecular Weight276.39 g/mol
Exact Mass276.07
IUPAC NameN-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxothiolan-3-amine
SMILESCc1nc(SCCNC2CCS(=O)(=O)C2)n[nH]1
InChIInChI=1S/C9H16N4O2S2/c1-7-11-9(13-12-7)16-4-3-10-8-2-5-17(14,15)6-8/h8,10H,2-6H2,1H3,(H,11,12,13)
InChIKeyWVHNWZKPRSOSBI-UHFFFAOYSA-N
XLogP-0.02
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.39
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxothiolan-3-amine with MolForge

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Related Compounds

4-methyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclohexan-1-amine
CID 62581569
1-ethyl-5-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56710092
5-[[(1,1-dioxothiolan-3-yl)amino]methyl]-N,N-dimethyl-1H-1,2,4-triazol-3-amine
CID 114244270
3-[2-[(1,1-dioxothiolan-3-yl)amino]ethylsulfanyl]propan-1-ol
CID 104868554
N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1,1-dioxothiolan-3-amine
CID 60683146
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
CID 43644749
1,1-dioxo-N-(2-quinazolin-4-ylsulfanylethyl)thiolan-3-amine
CID 62576998
N'-(1,1-dioxothiolan-3-yl)ethane-1,2-diamine
CID 2772236
2-[[(3S)-1,1-dioxothiolan-3-yl]amino]ethanol
CID 7058904
N-(3,3-dimethylbutyl)-1,1-dioxothiolan-3-amine
CID 60683378
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1-dioxothiolan-3-amine
CID 113220131
N-(2-methylsulfanylethyl)-1,1-dioxothian-4-amine
CID 63982238

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxothiolan-3-amine (CID 55092606) is N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxothiolan-3-amine is Cc1nc(SCCNC2CCS(=O)(=O)C2)n[nH]1.
What is the InChIKey of N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxothiolan-3-amine?
The InChIKey is WVHNWZKPRSOSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2S2/c1-7-11-9(13-12-7)16-4-3-10-8-2-5-17(14,15)6-8/h8,10H,2-6H2,1H3,(H,11,12,13).
What are the key properties of N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxothiolan-3-amine?
N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxothiolan-3-amine has a molecular weight of 276.39 g/mol, XLogP of -0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 55092606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).