5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]thiophene-3-carbonitrile

C11H13N5S — CID 79553626

IUPAC5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]thiophene-3-carbonitrile
SMILESCC(NCc1cc(C#N)cs1)c1nncn1C
InChIInChI=1S/C11H13N5S/c1-8(11-15-14-7-16(11)2)13-5-10-3-9(4-12)6-17-10/h3,6-8,13H,5H2,1-2H3
InChIKeyNVJJVCWXVJKBAO-UHFFFAOYSA-N
MW247.33 g/mol
LogP1.60
Rot. Bonds4

About 5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]thiophene-3-carbonitrile

5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]thiophene-3-carbonitrile (PubChem CID 79553626) has the molecular formula C11H13N5S and a molecular weight of 247.33 g/mol. Its IUPAC name is 5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]thiophene-3-carbonitrile
PubChem CID79553626
Molecular FormulaC11H13N5S
Molecular Weight247.33 g/mol
Exact Mass247.09
IUPAC Name5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]thiophene-3-carbonitrile
SMILESCC(NCc1cc(C#N)cs1)c1nncn1C
InChIInChI=1S/C11H13N5S/c1-8(11-15-14-7-16(11)2)13-5-10-3-9(4-12)6-17-10/h3,6-8,13H,5H2,1-2H3
InChIKeyNVJJVCWXVJKBAO-UHFFFAOYSA-N
XLogP1.60
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]thiophene-3-carbonitrile (CID 79553626) is 5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]thiophene-3-carbonitrile is CC(NCc1cc(C#N)cs1)c1nncn1C.
What is the InChIKey of 5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]thiophene-3-carbonitrile?
The InChIKey is NVJJVCWXVJKBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5S/c1-8(11-15-14-7-16(11)2)13-5-10-3-9(4-12)6-17-10/h3,6-8,13H,5H2,1-2H3.
What are the key properties of 5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]thiophene-3-carbonitrile?
5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]thiophene-3-carbonitrile has a molecular weight of 247.33 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79553626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).