1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)prop-2-yn-1-one

C8H8N4O — CID 130694100

IUPAC1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)prop-2-yn-1-one
SMILESC#CC(=O)N1CCc2n[nH]nc2C1
InChIInChI=1S/C8H8N4O/c1-2-8(13)12-4-3-6-7(5-12)10-11-9-6/h1H,3-5H2,(H,9,10,11)
InChIKeyNHWMRDNPABLCDY-UHFFFAOYSA-N
MW176.18 g/mol
LogP-0.68
Rot. Bonds

About 1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)prop-2-yn-1-one

1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)prop-2-yn-1-one (PubChem CID 130694100) has the molecular formula C8H8N4O and a molecular weight of 176.18 g/mol. Its IUPAC name is 1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)prop-2-yn-1-one
PubChem CID130694100
Molecular FormulaC8H8N4O
Molecular Weight176.18 g/mol
Exact Mass176.07
IUPAC Name1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)prop-2-yn-1-one
SMILESC#CC(=O)N1CCc2n[nH]nc2C1
InChIInChI=1S/C8H8N4O/c1-2-8(13)12-4-3-6-7(5-12)10-11-9-6/h1H,3-5H2,(H,9,10,11)
InChIKeyNHWMRDNPABLCDY-UHFFFAOYSA-N
XLogP-0.68
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)prop-2-yn-1-one?
The IUPAC name of 1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)prop-2-yn-1-one (CID 130694100) is 1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)prop-2-yn-1-one.
What is the SMILES notation for 1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)prop-2-yn-1-one?
The canonical SMILES for 1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)prop-2-yn-1-one is C#CC(=O)N1CCc2n[nH]nc2C1.
What is the InChIKey of 1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)prop-2-yn-1-one?
The InChIKey is NHWMRDNPABLCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O/c1-2-8(13)12-4-3-6-7(5-12)10-11-9-6/h1H,3-5H2,(H,9,10,11).
What are the key properties of 1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)prop-2-yn-1-one?
1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)prop-2-yn-1-one has a molecular weight of 176.18 g/mol, XLogP of -0.68, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)prop-2-yn-1-one is sourced from PubChem (CID 130694100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).