N-[(2-methyltriazol-4-yl)methyl]-1,1-dioxothietan-3-amine

C7H12N4O2S — CID 130816027

IUPACN-[(2-methyltriazol-4-yl)methyl]-1,1-dioxothietan-3-amine
SMILESCn1ncc(CNC2CS(=O)(=O)C2)n1
InChIInChI=1S/C7H12N4O2S/c1-11-9-3-6(10-11)2-8-7-4-14(12,13)5-7/h3,7-8H,2,4-5H2,1H3
InChIKeyCZPYSXAZLQKXQC-UHFFFAOYSA-N
MW216.27 g/mol
LogP-1.30
Rot. Bonds3

About N-[(2-methyltriazol-4-yl)methyl]-1,1-dioxothietan-3-amine

N-[(2-methyltriazol-4-yl)methyl]-1,1-dioxothietan-3-amine (PubChem CID 130816027) has the molecular formula C7H12N4O2S and a molecular weight of 216.27 g/mol. Its IUPAC name is N-[(2-methyltriazol-4-yl)methyl]-1,1-dioxothietan-3-amine.

Molecular Properties

Compound NameN-[(2-methyltriazol-4-yl)methyl]-1,1-dioxothietan-3-amine
PubChem CID130816027
Molecular FormulaC7H12N4O2S
Molecular Weight216.27 g/mol
Exact Mass216.07
IUPAC NameN-[(2-methyltriazol-4-yl)methyl]-1,1-dioxothietan-3-amine
SMILESCn1ncc(CNC2CS(=O)(=O)C2)n1
InChIInChI=1S/C7H12N4O2S/c1-11-9-3-6(10-11)2-8-7-4-14(12,13)5-7/h3,7-8H,2,4-5H2,1H3
InChIKeyCZPYSXAZLQKXQC-UHFFFAOYSA-N
XLogP-1.30
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 5-1.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methyltriazol-4-yl)methyl]-1,1-dioxothietan-3-amine?
The IUPAC name of N-[(2-methyltriazol-4-yl)methyl]-1,1-dioxothietan-3-amine (CID 130816027) is N-[(2-methyltriazol-4-yl)methyl]-1,1-dioxothietan-3-amine.
What is the SMILES notation for N-[(2-methyltriazol-4-yl)methyl]-1,1-dioxothietan-3-amine?
The canonical SMILES for N-[(2-methyltriazol-4-yl)methyl]-1,1-dioxothietan-3-amine is Cn1ncc(CNC2CS(=O)(=O)C2)n1.
What is the InChIKey of N-[(2-methyltriazol-4-yl)methyl]-1,1-dioxothietan-3-amine?
The InChIKey is CZPYSXAZLQKXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2S/c1-11-9-3-6(10-11)2-8-7-4-14(12,13)5-7/h3,7-8H,2,4-5H2,1H3.
What are the key properties of N-[(2-methyltriazol-4-yl)methyl]-1,1-dioxothietan-3-amine?
N-[(2-methyltriazol-4-yl)methyl]-1,1-dioxothietan-3-amine has a molecular weight of 216.27 g/mol, XLogP of -1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyltriazol-4-yl)methyl]-1,1-dioxothietan-3-amine is sourced from PubChem (CID 130816027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).