2-(3-cyano-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide

C8H7N5O — CID 60710130

IUPAC2-(3-cyano-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)Cn1cnc(C#N)n1
InChIInChI=1S/C8H7N5O/c1-2-3-10-8(14)5-13-6-11-7(4-9)12-13/h1,6H,3,5H2,(H,10,14)
InChIKeyBNIHXGBNFKYSJD-UHFFFAOYSA-N
MW189.18 g/mol
LogP-1.10
Rot. Bonds3

About 2-(3-cyano-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide

2-(3-cyano-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide (PubChem CID 60710130) has the molecular formula C8H7N5O and a molecular weight of 189.18 g/mol. Its IUPAC name is 2-(3-cyano-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-(3-cyano-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide
PubChem CID60710130
Molecular FormulaC8H7N5O
Molecular Weight189.18 g/mol
Exact Mass189.07
IUPAC Name2-(3-cyano-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)Cn1cnc(C#N)n1
InChIInChI=1S/C8H7N5O/c1-2-3-10-8(14)5-13-6-11-7(4-9)12-13/h1,6H,3,5H2,(H,10,14)
InChIKeyBNIHXGBNFKYSJD-UHFFFAOYSA-N
XLogP-1.10
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.18
LogP ≤ 5-1.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(3-cyano-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide?
The IUPAC name of 2-(3-cyano-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide (CID 60710130) is 2-(3-cyano-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-(3-cyano-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide?
The canonical SMILES for 2-(3-cyano-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide is C#CCNC(=O)Cn1cnc(C#N)n1.
What is the InChIKey of 2-(3-cyano-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide?
The InChIKey is BNIHXGBNFKYSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O/c1-2-3-10-8(14)5-13-6-11-7(4-9)12-13/h1,6H,3,5H2,(H,10,14).
What are the key properties of 2-(3-cyano-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide?
2-(3-cyano-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide has a molecular weight of 189.18 g/mol, XLogP of -1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide is sourced from PubChem (CID 60710130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).