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

C7H9N5O — CID 61118616

IUPAC2-(3-amino-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)Cn1cnc(N)n1
InChIInChI=1S/C7H9N5O/c1-2-3-9-6(13)4-12-5-10-7(8)11-12/h1,5H,3-4H2,(H2,8,11)(H,9,13)
InChIKeySYGOBHJNYJCJKJ-UHFFFAOYSA-N
MW179.18 g/mol
LogP-1.39
Rot. Bonds3

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

2-(3-amino-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide (PubChem CID 61118616) has the molecular formula C7H9N5O and a molecular weight of 179.18 g/mol. Its IUPAC name is 2-(3-amino-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-(3-amino-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide
PubChem CID61118616
Molecular FormulaC7H9N5O
Molecular Weight179.18 g/mol
Exact Mass179.08
IUPAC Name2-(3-amino-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)Cn1cnc(N)n1
InChIInChI=1S/C7H9N5O/c1-2-3-9-6(13)4-12-5-10-7(8)11-12/h1,5H,3-4H2,(H2,8,11)(H,9,13)
InChIKeySYGOBHJNYJCJKJ-UHFFFAOYSA-N
XLogP-1.39
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 5-1.39
H-Bond Donors ≤ 52
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-amino-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide?
The IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide (CID 61118616) is 2-(3-amino-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-(3-amino-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide?
The canonical SMILES for 2-(3-amino-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide is C#CCNC(=O)Cn1cnc(N)n1.
What is the InChIKey of 2-(3-amino-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide?
The InChIKey is SYGOBHJNYJCJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5O/c1-2-3-9-6(13)4-12-5-10-7(8)11-12/h1,5H,3-4H2,(H2,8,11)(H,9,13).
What are the key properties of 2-(3-amino-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide?
2-(3-amino-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide has a molecular weight of 179.18 g/mol, XLogP of -1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide is sourced from PubChem (CID 61118616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).