1-(1,1-dioxothiolan-2-yl)-N-[(1-methyltriazol-4-yl)methyl]methanamine

C9H16N4O2S — CID 81038700

IUPAC1-(1,1-dioxothiolan-2-yl)-N-[(1-methyltriazol-4-yl)methyl]methanamine
SMILESCn1cc(CNCC2CCCS2(=O)=O)nn1
InChIInChI=1S/C9H16N4O2S/c1-13-7-8(11-12-13)5-10-6-9-3-2-4-16(9,14)15/h7,9-10H,2-6H2,1H3
InChIKeyGXQICAZQEKMIQO-UHFFFAOYSA-N
MW244.32 g/mol
LogP-0.52
Rot. Bonds4

About 1-(1,1-dioxothiolan-2-yl)-N-[(1-methyltriazol-4-yl)methyl]methanamine

1-(1,1-dioxothiolan-2-yl)-N-[(1-methyltriazol-4-yl)methyl]methanamine (PubChem CID 81038700) has the molecular formula C9H16N4O2S and a molecular weight of 244.32 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-2-yl)-N-[(1-methyltriazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-2-yl)-N-[(1-methyltriazol-4-yl)methyl]methanamine
PubChem CID81038700
Molecular FormulaC9H16N4O2S
Molecular Weight244.32 g/mol
Exact Mass244.10
IUPAC Name1-(1,1-dioxothiolan-2-yl)-N-[(1-methyltriazol-4-yl)methyl]methanamine
SMILESCn1cc(CNCC2CCCS2(=O)=O)nn1
InChIInChI=1S/C9H16N4O2S/c1-13-7-8(11-12-13)5-10-6-9-3-2-4-16(9,14)15/h7,9-10H,2-6H2,1H3
InChIKeyGXQICAZQEKMIQO-UHFFFAOYSA-N
XLogP-0.52
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-2-yl)-N-[(1-methyltriazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(1,1-dioxothiolan-2-yl)-N-[(1-methyltriazol-4-yl)methyl]methanamine (CID 81038700) is 1-(1,1-dioxothiolan-2-yl)-N-[(1-methyltriazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(1,1-dioxothiolan-2-yl)-N-[(1-methyltriazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(1,1-dioxothiolan-2-yl)-N-[(1-methyltriazol-4-yl)methyl]methanamine is Cn1cc(CNCC2CCCS2(=O)=O)nn1.
What is the InChIKey of 1-(1,1-dioxothiolan-2-yl)-N-[(1-methyltriazol-4-yl)methyl]methanamine?
The InChIKey is GXQICAZQEKMIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2S/c1-13-7-8(11-12-13)5-10-6-9-3-2-4-16(9,14)15/h7,9-10H,2-6H2,1H3.
What are the key properties of 1-(1,1-dioxothiolan-2-yl)-N-[(1-methyltriazol-4-yl)methyl]methanamine?
1-(1,1-dioxothiolan-2-yl)-N-[(1-methyltriazol-4-yl)methyl]methanamine has a molecular weight of 244.32 g/mol, XLogP of -0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-2-yl)-N-[(1-methyltriazol-4-yl)methyl]methanamine is sourced from PubChem (CID 81038700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).