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

C8H14N4O2S — CID 61278117

IUPACN-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESCc1nc(CNC2CCS(=O)(=O)C2)n[nH]1
InChIInChI=1S/C8H14N4O2S/c1-6-10-8(12-11-6)4-9-7-2-3-15(13,14)5-7/h7,9H,2-5H2,1H3,(H,10,11,12)
InChIKeyZFUVQHDZPWZOEU-UHFFFAOYSA-N
MW230.29 g/mol
LogP-0.61
Rot. Bonds3

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

N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 61278117) has the molecular formula C8H14N4O2S and a molecular weight of 230.29 g/mol. Its IUPAC name is N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID61278117
Molecular FormulaC8H14N4O2S
Molecular Weight230.29 g/mol
Exact Mass230.08
IUPAC NameN-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESCc1nc(CNC2CCS(=O)(=O)C2)n[nH]1
InChIInChI=1S/C8H14N4O2S/c1-6-10-8(12-11-6)4-9-7-2-3-15(13,14)5-7/h7,9H,2-5H2,1H3,(H,10,11,12)
InChIKeyZFUVQHDZPWZOEU-UHFFFAOYSA-N
XLogP-0.61
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine (CID 61278117) is N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine is Cc1nc(CNC2CCS(=O)(=O)C2)n[nH]1.
What is the InChIKey of N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is ZFUVQHDZPWZOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2S/c1-6-10-8(12-11-6)4-9-7-2-3-15(13,14)5-7/h7,9H,2-5H2,1H3,(H,10,11,12).
What are the key properties of N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine?
N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 230.29 g/mol, XLogP of -0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 61278117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).