1-[2-cyano-2-(methylamino)ethyl]-1,2,4-triazole-3-carbonitrile

C7H8N6 — CID 62951812

IUPAC1-[2-cyano-2-(methylamino)ethyl]-1,2,4-triazole-3-carbonitrile
SMILESCNC(C#N)Cn1cnc(C#N)n1
InChIInChI=1S/C7H8N6/c1-10-6(2-8)4-13-5-11-7(3-9)12-13/h5-6,10H,4H2,1H3
InChIKeyPKBSPDJBABYMJB-UHFFFAOYSA-N
MW176.18 g/mol
LogP-0.74
Rot. Bonds3

About 1-[2-cyano-2-(methylamino)ethyl]-1,2,4-triazole-3-carbonitrile

1-[2-cyano-2-(methylamino)ethyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 62951812) has the molecular formula C7H8N6 and a molecular weight of 176.18 g/mol. Its IUPAC name is 1-[2-cyano-2-(methylamino)ethyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-cyano-2-(methylamino)ethyl]-1,2,4-triazole-3-carbonitrile
PubChem CID62951812
Molecular FormulaC7H8N6
Molecular Weight176.18 g/mol
Exact Mass176.08
IUPAC Name1-[2-cyano-2-(methylamino)ethyl]-1,2,4-triazole-3-carbonitrile
SMILESCNC(C#N)Cn1cnc(C#N)n1
InChIInChI=1S/C7H8N6/c1-10-6(2-8)4-13-5-11-7(3-9)12-13/h5-6,10H,4H2,1H3
InChIKeyPKBSPDJBABYMJB-UHFFFAOYSA-N
XLogP-0.74
TPSA90.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-cyano-2-(methylamino)ethyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[2-cyano-2-(methylamino)ethyl]-1,2,4-triazole-3-carbonitrile (CID 62951812) is 1-[2-cyano-2-(methylamino)ethyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[2-cyano-2-(methylamino)ethyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[2-cyano-2-(methylamino)ethyl]-1,2,4-triazole-3-carbonitrile is CNC(C#N)Cn1cnc(C#N)n1.
What is the InChIKey of 1-[2-cyano-2-(methylamino)ethyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is PKBSPDJBABYMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N6/c1-10-6(2-8)4-13-5-11-7(3-9)12-13/h5-6,10H,4H2,1H3.
What are the key properties of 1-[2-cyano-2-(methylamino)ethyl]-1,2,4-triazole-3-carbonitrile?
1-[2-cyano-2-(methylamino)ethyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 176.18 g/mol, XLogP of -0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyano-2-(methylamino)ethyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 62951812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).