3-N-[(5-methylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine

C8H11N5S — CID 66276006

IUPAC3-N-[(5-methylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCc1ccc(CNc2n[nH]c(N)n2)s1
InChIInChI=1S/C8H11N5S/c1-5-2-3-6(14-5)4-10-8-11-7(9)12-13-8/h2-3H,4H2,1H3,(H4,9,10,11,12,13)
InChIKeyUQFRUAWKWHXNNK-UHFFFAOYSA-N
MW209.28 g/mol
LogP1.37
Rot. Bonds3

About 3-N-[(5-methylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[(5-methylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 66276006) has the molecular formula C8H11N5S and a molecular weight of 209.28 g/mol. Its IUPAC name is 3-N-[(5-methylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[(5-methylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID66276006
Molecular FormulaC8H11N5S
Molecular Weight209.28 g/mol
Exact Mass209.07
IUPAC Name3-N-[(5-methylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCc1ccc(CNc2n[nH]c(N)n2)s1
InChIInChI=1S/C8H11N5S/c1-5-2-3-6(14-5)4-10-8-11-7(9)12-13-8/h2-3H,4H2,1H3,(H4,9,10,11,12,13)
InChIKeyUQFRUAWKWHXNNK-UHFFFAOYSA-N
XLogP1.37
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.28
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-[(5-methylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[(5-methylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine (CID 66276006) is 3-N-[(5-methylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[(5-methylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[(5-methylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine is Cc1ccc(CNc2n[nH]c(N)n2)s1.
What is the InChIKey of 3-N-[(5-methylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is UQFRUAWKWHXNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5S/c1-5-2-3-6(14-5)4-10-8-11-7(9)12-13-8/h2-3H,4H2,1H3,(H4,9,10,11,12,13).
What are the key properties of 3-N-[(5-methylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[(5-methylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 209.28 g/mol, XLogP of 1.37, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(5-methylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 66276006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).