1-[3-(ethylamino)propyl]-1,2,4-triazole-3-carbonitrile

C8H13N5 — CID 62950686

IUPAC1-[3-(ethylamino)propyl]-1,2,4-triazole-3-carbonitrile
SMILESCCNCCCn1cnc(C#N)n1
InChIInChI=1S/C8H13N5/c1-2-10-4-3-5-13-7-11-8(6-9)12-13/h7,10H,2-5H2,1H3
InChIKeyNKQYRLOOKWVUPO-UHFFFAOYSA-N
MW179.23 g/mol
LogP0.15
Rot. Bonds5

About 1-[3-(ethylamino)propyl]-1,2,4-triazole-3-carbonitrile

1-[3-(ethylamino)propyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 62950686) has the molecular formula C8H13N5 and a molecular weight of 179.23 g/mol. Its IUPAC name is 1-[3-(ethylamino)propyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[3-(ethylamino)propyl]-1,2,4-triazole-3-carbonitrile
PubChem CID62950686
Molecular FormulaC8H13N5
Molecular Weight179.23 g/mol
Exact Mass179.12
IUPAC Name1-[3-(ethylamino)propyl]-1,2,4-triazole-3-carbonitrile
SMILESCCNCCCn1cnc(C#N)n1
InChIInChI=1S/C8H13N5/c1-2-10-4-3-5-13-7-11-8(6-9)12-13/h7,10H,2-5H2,1H3
InChIKeyNKQYRLOOKWVUPO-UHFFFAOYSA-N
XLogP0.15
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.23
LogP ≤ 50.15
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(ethylamino)propyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[3-(ethylamino)propyl]-1,2,4-triazole-3-carbonitrile (CID 62950686) is 1-[3-(ethylamino)propyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[3-(ethylamino)propyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[3-(ethylamino)propyl]-1,2,4-triazole-3-carbonitrile is CCNCCCn1cnc(C#N)n1.
What is the InChIKey of 1-[3-(ethylamino)propyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is NKQYRLOOKWVUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5/c1-2-10-4-3-5-13-7-11-8(6-9)12-13/h7,10H,2-5H2,1H3.
What are the key properties of 1-[3-(ethylamino)propyl]-1,2,4-triazole-3-carbonitrile?
1-[3-(ethylamino)propyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 179.23 g/mol, XLogP of 0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(ethylamino)propyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 62950686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).