3-N-methyl-3-N-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine

C8H11N5S — CID 66274942

IUPAC3-N-methyl-3-N-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine
SMILESCN(Cc1cccs1)c1n[nH]c(N)n1
InChIInChI=1S/C8H11N5S/c1-13(5-6-3-2-4-14-6)8-10-7(9)11-12-8/h2-4H,5H2,1H3,(H3,9,10,11,12)
InChIKeyKJYMXNXNKBYPCU-UHFFFAOYSA-N
MW209.28 g/mol
LogP1.08
Rot. Bonds3

About 3-N-methyl-3-N-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine

3-N-methyl-3-N-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 66274942) has the molecular formula C8H11N5S and a molecular weight of 209.28 g/mol. Its IUPAC name is 3-N-methyl-3-N-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-methyl-3-N-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID66274942
Molecular FormulaC8H11N5S
Molecular Weight209.28 g/mol
Exact Mass209.07
IUPAC Name3-N-methyl-3-N-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine
SMILESCN(Cc1cccs1)c1n[nH]c(N)n1
InChIInChI=1S/C8H11N5S/c1-13(5-6-3-2-4-14-6)8-10-7(9)11-12-8/h2-4H,5H2,1H3,(H3,9,10,11,12)
InChIKeyKJYMXNXNKBYPCU-UHFFFAOYSA-N
XLogP1.08
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.28
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-3-N-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-methyl-3-N-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine (CID 66274942) is 3-N-methyl-3-N-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-methyl-3-N-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-methyl-3-N-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine is CN(Cc1cccs1)c1n[nH]c(N)n1.
What is the InChIKey of 3-N-methyl-3-N-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is KJYMXNXNKBYPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5S/c1-13(5-6-3-2-4-14-6)8-10-7(9)11-12-8/h2-4H,5H2,1H3,(H3,9,10,11,12).
What are the key properties of 3-N-methyl-3-N-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine?
3-N-methyl-3-N-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 209.28 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-3-N-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 66274942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).