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

C9H16N4O2S — CID 61276918

IUPACN-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESCCc1n[nH]c(CNC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C9H16N4O2S/c1-2-8-11-9(13-12-8)5-10-7-3-4-16(14,15)6-7/h7,10H,2-6H2,1H3,(H,11,12,13)
InChIKeyIGCUCYWNYDSRDV-UHFFFAOYSA-N
MW244.32 g/mol
LogP-0.36
Rot. Bonds4

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

N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 61276918) has the molecular formula C9H16N4O2S and a molecular weight of 244.32 g/mol. Its IUPAC name is N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID61276918
Molecular FormulaC9H16N4O2S
Molecular Weight244.32 g/mol
Exact Mass244.10
IUPAC NameN-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESCCc1n[nH]c(CNC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C9H16N4O2S/c1-2-8-11-9(13-12-8)5-10-7-3-4-16(14,15)6-7/h7,10H,2-6H2,1H3,(H,11,12,13)
InChIKeyIGCUCYWNYDSRDV-UHFFFAOYSA-N
XLogP-0.36
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,1-dioxothiolan-3-amine (CID 61276918) is N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,1-dioxothiolan-3-amine is CCc1n[nH]c(CNC2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is IGCUCYWNYDSRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2S/c1-2-8-11-9(13-12-8)5-10-7-3-4-16(14,15)6-7/h7,10H,2-6H2,1H3,(H,11,12,13).
What are the key properties of N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,1-dioxothiolan-3-amine?
N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 244.32 g/mol, XLogP of -0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 61276918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).