1-(4,5-dimethyl-1,2,4-triazol-3-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine

C11H20N4S — CID 80722278

IUPAC1-(4,5-dimethyl-1,2,4-triazol-3-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
SMILESCc1nnc(CNCC2(C)CCCS2)n1C
InChIInChI=1S/C11H20N4S/c1-9-13-14-10(15(9)3)7-12-8-11(2)5-4-6-16-11/h12H,4-8H2,1-3H3
InChIKeyXUYRZCNZIVLPGT-UHFFFAOYSA-N
MW240.38 g/mol
LogP1.50
Rot. Bonds4

About 1-(4,5-dimethyl-1,2,4-triazol-3-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine

1-(4,5-dimethyl-1,2,4-triazol-3-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine (PubChem CID 80722278) has the molecular formula C11H20N4S and a molecular weight of 240.38 g/mol. Its IUPAC name is 1-(4,5-dimethyl-1,2,4-triazol-3-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(4,5-dimethyl-1,2,4-triazol-3-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
PubChem CID80722278
Molecular FormulaC11H20N4S
Molecular Weight240.38 g/mol
Exact Mass240.14
IUPAC Name1-(4,5-dimethyl-1,2,4-triazol-3-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
SMILESCc1nnc(CNCC2(C)CCCS2)n1C
InChIInChI=1S/C11H20N4S/c1-9-13-14-10(15(9)3)7-12-8-11(2)5-4-6-16-11/h12H,4-8H2,1-3H3
InChIKeyXUYRZCNZIVLPGT-UHFFFAOYSA-N
XLogP1.50
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.38
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-1,2,4-triazol-3-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine?
The IUPAC name of 1-(4,5-dimethyl-1,2,4-triazol-3-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine (CID 80722278) is 1-(4,5-dimethyl-1,2,4-triazol-3-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(4,5-dimethyl-1,2,4-triazol-3-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine?
The canonical SMILES for 1-(4,5-dimethyl-1,2,4-triazol-3-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine is Cc1nnc(CNCC2(C)CCCS2)n1C.
What is the InChIKey of 1-(4,5-dimethyl-1,2,4-triazol-3-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine?
The InChIKey is XUYRZCNZIVLPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4S/c1-9-13-14-10(15(9)3)7-12-8-11(2)5-4-6-16-11/h12H,4-8H2,1-3H3.
What are the key properties of 1-(4,5-dimethyl-1,2,4-triazol-3-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine?
1-(4,5-dimethyl-1,2,4-triazol-3-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine has a molecular weight of 240.38 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethyl-1,2,4-triazol-3-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine is sourced from PubChem (CID 80722278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).