N-prop-2-ynyl-2-(1,2,4-triazol-1-yl)acetamide

C7H8N4O — CID 60707048

IUPACN-prop-2-ynyl-2-(1,2,4-triazol-1-yl)acetamide
SMILESC#CCNC(=O)Cn1cncn1
InChIInChI=1S/C7H8N4O/c1-2-3-9-7(12)4-11-6-8-5-10-11/h1,5-6H,3-4H2,(H,9,12)
InChIKeyQTOIKVHRLXIJAQ-UHFFFAOYSA-N
MW164.17 g/mol
LogP-0.97
Rot. Bonds3

About N-prop-2-ynyl-2-(1,2,4-triazol-1-yl)acetamide

N-prop-2-ynyl-2-(1,2,4-triazol-1-yl)acetamide (PubChem CID 60707048) has the molecular formula C7H8N4O and a molecular weight of 164.17 g/mol. Its IUPAC name is N-prop-2-ynyl-2-(1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-prop-2-ynyl-2-(1,2,4-triazol-1-yl)acetamide
PubChem CID60707048
Molecular FormulaC7H8N4O
Molecular Weight164.17 g/mol
Exact Mass164.07
IUPAC NameN-prop-2-ynyl-2-(1,2,4-triazol-1-yl)acetamide
SMILESC#CCNC(=O)Cn1cncn1
InChIInChI=1S/C7H8N4O/c1-2-3-9-7(12)4-11-6-8-5-10-11/h1,5-6H,3-4H2,(H,9,12)
InChIKeyQTOIKVHRLXIJAQ-UHFFFAOYSA-N
XLogP-0.97
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.17
LogP ≤ 5-0.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-prop-2-ynyl-2-(1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-prop-2-ynyl-2-(1,2,4-triazol-1-yl)acetamide (CID 60707048) is N-prop-2-ynyl-2-(1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-prop-2-ynyl-2-(1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-prop-2-ynyl-2-(1,2,4-triazol-1-yl)acetamide is C#CCNC(=O)Cn1cncn1.
What is the InChIKey of N-prop-2-ynyl-2-(1,2,4-triazol-1-yl)acetamide?
The InChIKey is QTOIKVHRLXIJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O/c1-2-3-9-7(12)4-11-6-8-5-10-11/h1,5-6H,3-4H2,(H,9,12).
What are the key properties of N-prop-2-ynyl-2-(1,2,4-triazol-1-yl)acetamide?
N-prop-2-ynyl-2-(1,2,4-triazol-1-yl)acetamide has a molecular weight of 164.17 g/mol, XLogP of -0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-ynyl-2-(1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 60707048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).