2-(3-cyano-1,2,4-triazol-1-yl)-N-(3-methoxypropyl)acetamide

C9H13N5O2 — CID 46696726

IUPAC2-(3-cyano-1,2,4-triazol-1-yl)-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)Cn1cnc(C#N)n1
InChIInChI=1S/C9H13N5O2/c1-16-4-2-3-11-9(15)6-14-7-12-8(5-10)13-14/h7H,2-4,6H2,1H3,(H,11,15)
InChIKeyRPNAJJOTWLXHPA-UHFFFAOYSA-N
MW223.24 g/mol
LogP-0.70
Rot. Bonds6

About 2-(3-cyano-1,2,4-triazol-1-yl)-N-(3-methoxypropyl)acetamide

2-(3-cyano-1,2,4-triazol-1-yl)-N-(3-methoxypropyl)acetamide (PubChem CID 46696726) has the molecular formula C9H13N5O2 and a molecular weight of 223.24 g/mol. Its IUPAC name is 2-(3-cyano-1,2,4-triazol-1-yl)-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-(3-cyano-1,2,4-triazol-1-yl)-N-(3-methoxypropyl)acetamide
PubChem CID46696726
Molecular FormulaC9H13N5O2
Molecular Weight223.24 g/mol
Exact Mass223.11
IUPAC Name2-(3-cyano-1,2,4-triazol-1-yl)-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)Cn1cnc(C#N)n1
InChIInChI=1S/C9H13N5O2/c1-16-4-2-3-11-9(15)6-14-7-12-8(5-10)13-14/h7H,2-4,6H2,1H3,(H,11,15)
InChIKeyRPNAJJOTWLXHPA-UHFFFAOYSA-N
XLogP-0.70
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-(3-cyano-1,2,4-triazol-1-yl)-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-(3-cyano-1,2,4-triazol-1-yl)-N-(3-methoxypropyl)acetamide (CID 46696726) is 2-(3-cyano-1,2,4-triazol-1-yl)-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-(3-cyano-1,2,4-triazol-1-yl)-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-(3-cyano-1,2,4-triazol-1-yl)-N-(3-methoxypropyl)acetamide is COCCCNC(=O)Cn1cnc(C#N)n1.
What is the InChIKey of 2-(3-cyano-1,2,4-triazol-1-yl)-N-(3-methoxypropyl)acetamide?
The InChIKey is RPNAJJOTWLXHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O2/c1-16-4-2-3-11-9(15)6-14-7-12-8(5-10)13-14/h7H,2-4,6H2,1H3,(H,11,15).
What are the key properties of 2-(3-cyano-1,2,4-triazol-1-yl)-N-(3-methoxypropyl)acetamide?
2-(3-cyano-1,2,4-triazol-1-yl)-N-(3-methoxypropyl)acetamide has a molecular weight of 223.24 g/mol, XLogP of -0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-1,2,4-triazol-1-yl)-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 46696726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).