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

C8H14N4O2S — CID 61004332

IUPACN-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESCn1cnnc1CNC1CCS(=O)(=O)C1
InChIInChI=1S/C8H14N4O2S/c1-12-6-10-11-8(12)4-9-7-2-3-15(13,14)5-7/h6-7,9H,2-5H2,1H3
InChIKeyHHJKTQKKEJKKDB-UHFFFAOYSA-N
MW230.29 g/mol
LogP-0.91
Rot. Bonds3

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

N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 61004332) has the molecular formula C8H14N4O2S and a molecular weight of 230.29 g/mol. Its IUPAC name is N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID61004332
Molecular FormulaC8H14N4O2S
Molecular Weight230.29 g/mol
Exact Mass230.08
IUPAC NameN-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESCn1cnnc1CNC1CCS(=O)(=O)C1
InChIInChI=1S/C8H14N4O2S/c1-12-6-10-11-8(12)4-9-7-2-3-15(13,14)5-7/h6-7,9H,2-5H2,1H3
InChIKeyHHJKTQKKEJKKDB-UHFFFAOYSA-N
XLogP-0.91
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 5-0.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine (CID 61004332) is N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine is Cn1cnnc1CNC1CCS(=O)(=O)C1.
What is the InChIKey of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is HHJKTQKKEJKKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2S/c1-12-6-10-11-8(12)4-9-7-2-3-15(13,14)5-7/h6-7,9H,2-5H2,1H3.
What are the key properties of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine?
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 230.29 g/mol, XLogP of -0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 61004332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).