3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-methylpyridin-2-amine

C11H15N5S — CID 63486421

IUPAC3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-methylpyridin-2-amine
SMILESCNc1ncccc1CSc1nnc(C)n1C
InChIInChI=1S/C11H15N5S/c1-8-14-15-11(16(8)3)17-7-9-5-4-6-13-10(9)12-2/h4-6H,7H2,1-3H3,(H,12,13)
InChIKeyKAHJEXSHPSYJKY-UHFFFAOYSA-N
MW249.34 g/mol
LogP1.85
Rot. Bonds4

About 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-methylpyridin-2-amine

3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-methylpyridin-2-amine (PubChem CID 63486421) has the molecular formula C11H15N5S and a molecular weight of 249.34 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-methylpyridin-2-amine.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-methylpyridin-2-amine
PubChem CID63486421
Molecular FormulaC11H15N5S
Molecular Weight249.34 g/mol
Exact Mass249.10
IUPAC Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-methylpyridin-2-amine
SMILESCNc1ncccc1CSc1nnc(C)n1C
InChIInChI=1S/C11H15N5S/c1-8-14-15-11(16(8)3)17-7-9-5-4-6-13-10(9)12-2/h4-6H,7H2,1-3H3,(H,12,13)
InChIKeyKAHJEXSHPSYJKY-UHFFFAOYSA-N
XLogP1.85
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-methylpyridin-2-amine?
The IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-methylpyridin-2-amine (CID 63486421) is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-methylpyridin-2-amine.
What is the SMILES notation for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-methylpyridin-2-amine?
The canonical SMILES for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-methylpyridin-2-amine is CNc1ncccc1CSc1nnc(C)n1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-methylpyridin-2-amine?
The InChIKey is KAHJEXSHPSYJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5S/c1-8-14-15-11(16(8)3)17-7-9-5-4-6-13-10(9)12-2/h4-6H,7H2,1-3H3,(H,12,13).
What are the key properties of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-methylpyridin-2-amine?
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-methylpyridin-2-amine has a molecular weight of 249.34 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-methylpyridin-2-amine is sourced from PubChem (CID 63486421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).