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

C9H13N5S — CID 79487094

IUPAC3-N-methyl-3-N-(2-thiophen-2-ylethyl)-1H-1,2,4-triazole-3,5-diamine
SMILESCN(CCc1cccs1)c1n[nH]c(N)n1
InChIInChI=1S/C9H13N5S/c1-14(9-11-8(10)12-13-9)5-4-7-3-2-6-15-7/h2-3,6H,4-5H2,1H3,(H3,10,11,12,13)
InChIKeyQFMGGPVUYPKPQX-UHFFFAOYSA-N
MW223.31 g/mol
LogP1.13
Rot. Bonds4

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

3-N-methyl-3-N-(2-thiophen-2-ylethyl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 79487094) has the molecular formula C9H13N5S and a molecular weight of 223.31 g/mol. Its IUPAC name is 3-N-methyl-3-N-(2-thiophen-2-ylethyl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-methyl-3-N-(2-thiophen-2-ylethyl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID79487094
Molecular FormulaC9H13N5S
Molecular Weight223.31 g/mol
Exact Mass223.09
IUPAC Name3-N-methyl-3-N-(2-thiophen-2-ylethyl)-1H-1,2,4-triazole-3,5-diamine
SMILESCN(CCc1cccs1)c1n[nH]c(N)n1
InChIInChI=1S/C9H13N5S/c1-14(9-11-8(10)12-13-9)5-4-7-3-2-6-15-7/h2-3,6H,4-5H2,1H3,(H3,10,11,12,13)
InChIKeyQFMGGPVUYPKPQX-UHFFFAOYSA-N
XLogP1.13
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.31
LogP ≤ 51.13
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-(2-thiophen-2-ylethyl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-methyl-3-N-(2-thiophen-2-ylethyl)-1H-1,2,4-triazole-3,5-diamine (CID 79487094) is 3-N-methyl-3-N-(2-thiophen-2-ylethyl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-methyl-3-N-(2-thiophen-2-ylethyl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-methyl-3-N-(2-thiophen-2-ylethyl)-1H-1,2,4-triazole-3,5-diamine is CN(CCc1cccs1)c1n[nH]c(N)n1.
What is the InChIKey of 3-N-methyl-3-N-(2-thiophen-2-ylethyl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is QFMGGPVUYPKPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5S/c1-14(9-11-8(10)12-13-9)5-4-7-3-2-6-15-7/h2-3,6H,4-5H2,1H3,(H3,10,11,12,13).
What are the key properties of 3-N-methyl-3-N-(2-thiophen-2-ylethyl)-1H-1,2,4-triazole-3,5-diamine?
3-N-methyl-3-N-(2-thiophen-2-ylethyl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 223.31 g/mol, XLogP of 1.13, 4 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-(2-thiophen-2-ylethyl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 79487094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).