N-methyl-1-(2-methyl-1,2,4-triazol-3-yl)-1-(thiolan-3-yl)methanamine

C9H16N4S — CID 130530358

IUPACN-methyl-1-(2-methyl-1,2,4-triazol-3-yl)-1-(thiolan-3-yl)methanamine
SMILESCNC(c1ncnn1C)C1CCSC1
InChIInChI=1S/C9H16N4S/c1-10-8(7-3-4-14-5-7)9-11-6-12-13(9)2/h6-8,10H,3-5H2,1-2H3
InChIKeyPXNXJSOXJDGQLK-UHFFFAOYSA-N
MW212.32 g/mol
LogP0.83
Rot. Bonds3

About N-methyl-1-(2-methyl-1,2,4-triazol-3-yl)-1-(thiolan-3-yl)methanamine

N-methyl-1-(2-methyl-1,2,4-triazol-3-yl)-1-(thiolan-3-yl)methanamine (PubChem CID 130530358) has the molecular formula C9H16N4S and a molecular weight of 212.32 g/mol. Its IUPAC name is N-methyl-1-(2-methyl-1,2,4-triazol-3-yl)-1-(thiolan-3-yl)methanamine.

Molecular Properties

Compound NameN-methyl-1-(2-methyl-1,2,4-triazol-3-yl)-1-(thiolan-3-yl)methanamine
PubChem CID130530358
Molecular FormulaC9H16N4S
Molecular Weight212.32 g/mol
Exact Mass212.11
IUPAC NameN-methyl-1-(2-methyl-1,2,4-triazol-3-yl)-1-(thiolan-3-yl)methanamine
SMILESCNC(c1ncnn1C)C1CCSC1
InChIInChI=1S/C9H16N4S/c1-10-8(7-3-4-14-5-7)9-11-6-12-13(9)2/h6-8,10H,3-5H2,1-2H3
InChIKeyPXNXJSOXJDGQLK-UHFFFAOYSA-N
XLogP0.83
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(2-methyl-1,2,4-triazol-3-yl)-1-(thiolan-3-yl)methanamine?
The IUPAC name of N-methyl-1-(2-methyl-1,2,4-triazol-3-yl)-1-(thiolan-3-yl)methanamine (CID 130530358) is N-methyl-1-(2-methyl-1,2,4-triazol-3-yl)-1-(thiolan-3-yl)methanamine.
What is the SMILES notation for N-methyl-1-(2-methyl-1,2,4-triazol-3-yl)-1-(thiolan-3-yl)methanamine?
The canonical SMILES for N-methyl-1-(2-methyl-1,2,4-triazol-3-yl)-1-(thiolan-3-yl)methanamine is CNC(c1ncnn1C)C1CCSC1.
What is the InChIKey of N-methyl-1-(2-methyl-1,2,4-triazol-3-yl)-1-(thiolan-3-yl)methanamine?
The InChIKey is PXNXJSOXJDGQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S/c1-10-8(7-3-4-14-5-7)9-11-6-12-13(9)2/h6-8,10H,3-5H2,1-2H3.
What are the key properties of N-methyl-1-(2-methyl-1,2,4-triazol-3-yl)-1-(thiolan-3-yl)methanamine?
N-methyl-1-(2-methyl-1,2,4-triazol-3-yl)-1-(thiolan-3-yl)methanamine has a molecular weight of 212.32 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(2-methyl-1,2,4-triazol-3-yl)-1-(thiolan-3-yl)methanamine is sourced from PubChem (CID 130530358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).