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

C12H20N6S — CID 55193082

IUPAC4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-ethyl-1,3-dimethylpyrazol-5-amine
SMILESCCNc1c(CSc2nnc(C)n2C)c(C)nn1C
InChIInChI=1S/C12H20N6S/c1-6-13-11-10(8(2)16-18(11)5)7-19-12-15-14-9(3)17(12)4/h13H,6-7H2,1-5H3
InChIKeyJSKJZVDIXCGXRH-UHFFFAOYSA-N
MW280.40 g/mol
LogP1.89
Rot. Bonds5

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

4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-ethyl-1,3-dimethylpyrazol-5-amine (PubChem CID 55193082) has the molecular formula C12H20N6S and a molecular weight of 280.40 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-ethyl-1,3-dimethylpyrazol-5-amine.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-ethyl-1,3-dimethylpyrazol-5-amine
PubChem CID55193082
Molecular FormulaC12H20N6S
Molecular Weight280.40 g/mol
Exact Mass280.15
IUPAC Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-ethyl-1,3-dimethylpyrazol-5-amine
SMILESCCNc1c(CSc2nnc(C)n2C)c(C)nn1C
InChIInChI=1S/C12H20N6S/c1-6-13-11-10(8(2)16-18(11)5)7-19-12-15-14-9(3)17(12)4/h13H,6-7H2,1-5H3
InChIKeyJSKJZVDIXCGXRH-UHFFFAOYSA-N
XLogP1.89
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-ethyl-1,3-dimethylpyrazol-5-amine?
The IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-ethyl-1,3-dimethylpyrazol-5-amine (CID 55193082) is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-ethyl-1,3-dimethylpyrazol-5-amine.
What is the SMILES notation for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-ethyl-1,3-dimethylpyrazol-5-amine?
The canonical SMILES for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-ethyl-1,3-dimethylpyrazol-5-amine is CCNc1c(CSc2nnc(C)n2C)c(C)nn1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-ethyl-1,3-dimethylpyrazol-5-amine?
The InChIKey is JSKJZVDIXCGXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6S/c1-6-13-11-10(8(2)16-18(11)5)7-19-12-15-14-9(3)17(12)4/h13H,6-7H2,1-5H3.
What are the key properties of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-ethyl-1,3-dimethylpyrazol-5-amine?
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-ethyl-1,3-dimethylpyrazol-5-amine has a molecular weight of 280.40 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-ethyl-1,3-dimethylpyrazol-5-amine is sourced from PubChem (CID 55193082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).