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

C8H11N5S — CID 66277092

IUPAC3-N-(2-thiophen-2-ylethyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCCc2cccs2)n[nH]1
InChIInChI=1S/C8H11N5S/c9-7-11-8(13-12-7)10-4-3-6-2-1-5-14-6/h1-2,5H,3-4H2,(H4,9,10,11,12,13)
InChIKeyOPJHAIBBNGXLKZ-UHFFFAOYSA-N
MW209.28 g/mol
LogP1.10
Rot. Bonds4

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

3-N-(2-thiophen-2-ylethyl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 66277092) has the molecular formula C8H11N5S and a molecular weight of 209.28 g/mol. Its IUPAC name is 3-N-(2-thiophen-2-ylethyl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(2-thiophen-2-ylethyl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID66277092
Molecular FormulaC8H11N5S
Molecular Weight209.28 g/mol
Exact Mass209.07
IUPAC Name3-N-(2-thiophen-2-ylethyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCCc2cccs2)n[nH]1
InChIInChI=1S/C8H11N5S/c9-7-11-8(13-12-7)10-4-3-6-2-1-5-14-6/h1-2,5H,3-4H2,(H4,9,10,11,12,13)
InChIKeyOPJHAIBBNGXLKZ-UHFFFAOYSA-N
XLogP1.10
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.28
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-(2-thiophen-2-ylethyl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(2-thiophen-2-ylethyl)-1H-1,2,4-triazole-3,5-diamine (CID 66277092) is 3-N-(2-thiophen-2-ylethyl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(2-thiophen-2-ylethyl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(2-thiophen-2-ylethyl)-1H-1,2,4-triazole-3,5-diamine is Nc1nc(NCCc2cccs2)n[nH]1.
What is the InChIKey of 3-N-(2-thiophen-2-ylethyl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is OPJHAIBBNGXLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5S/c9-7-11-8(13-12-7)10-4-3-6-2-1-5-14-6/h1-2,5H,3-4H2,(H4,9,10,11,12,13).
What are the key properties of 3-N-(2-thiophen-2-ylethyl)-1H-1,2,4-triazole-3,5-diamine?
3-N-(2-thiophen-2-ylethyl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 209.28 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-thiophen-2-ylethyl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 66277092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).