3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanenitrile

C8H13N5 — CID 62117721

IUPAC3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanenitrile
SMILESCC(NCCC#N)c1nncn1C
InChIInChI=1S/C8H13N5/c1-7(10-5-3-4-9)8-12-11-6-13(8)2/h6-7,10H,3,5H2,1-2H3
InChIKeyYNMHDERWIAYSBI-UHFFFAOYSA-N
MW179.23 g/mol
LogP0.38
Rot. Bonds4

About 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanenitrile

3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanenitrile (PubChem CID 62117721) has the molecular formula C8H13N5 and a molecular weight of 179.23 g/mol. Its IUPAC name is 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanenitrile.

Molecular Properties

Compound Name3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanenitrile
PubChem CID62117721
Molecular FormulaC8H13N5
Molecular Weight179.23 g/mol
Exact Mass179.12
IUPAC Name3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanenitrile
SMILESCC(NCCC#N)c1nncn1C
InChIInChI=1S/C8H13N5/c1-7(10-5-3-4-9)8-12-11-6-13(8)2/h6-7,10H,3,5H2,1-2H3
InChIKeyYNMHDERWIAYSBI-UHFFFAOYSA-N
XLogP0.38
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.23
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanol
CID 55211655
N'-tert-butyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethane-1,2-diamine
CID 107445034
3,3-dimethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]butan-1-amine
CID 62119018
5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]thiophene-3-carbonitrile
CID 79553626
1-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]cycloheptan-1-ol
CID 62117715
1-(4-methyl-1,2,4-triazol-3-yl)-N-(pyrimidin-2-ylmethyl)ethanamine
CID 62700669
N-[(4-ethylphenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 43703003
1-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(4-nitrophenyl)ethyl]ethanamine
CID 62119571
2-methyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pentan-3-amine
CID 43783872
N-methyl-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]acetamide
CID 62118292
1-(4-methyl-1,2,4-triazol-3-yl)-N-(2-pyridin-2-ylethyl)ethanamine
CID 62118649
2-ethyl-2-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]butan-1-ol
CID 81412437

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanenitrile?
The IUPAC name of 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanenitrile (CID 62117721) is 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanenitrile.
What is the SMILES notation for 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanenitrile?
The canonical SMILES for 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanenitrile is CC(NCCC#N)c1nncn1C.
What is the InChIKey of 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanenitrile?
The InChIKey is YNMHDERWIAYSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5/c1-7(10-5-3-4-9)8-12-11-6-13(8)2/h6-7,10H,3,5H2,1-2H3.
What are the key properties of 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanenitrile?
3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanenitrile has a molecular weight of 179.23 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanenitrile is sourced from PubChem (CID 62117721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).