1-(3-methyltriazol-4-yl)-2-(prop-2-enylamino)ethanone

C8H12N4O — CID 114692177

IUPAC1-(3-methyltriazol-4-yl)-2-(prop-2-enylamino)ethanone
SMILESC=CCNCC(=O)c1cnnn1C
InChIInChI=1S/C8H12N4O/c1-3-4-9-6-8(13)7-5-10-11-12(7)2/h3,5,9H,1,4,6H2,2H3
InChIKeyBKIPWWUMYFOLLN-UHFFFAOYSA-N
MW180.21 g/mol
LogP-0.23
Rot. Bonds5

About 1-(3-methyltriazol-4-yl)-2-(prop-2-enylamino)ethanone

1-(3-methyltriazol-4-yl)-2-(prop-2-enylamino)ethanone (PubChem CID 114692177) has the molecular formula C8H12N4O and a molecular weight of 180.21 g/mol. Its IUPAC name is 1-(3-methyltriazol-4-yl)-2-(prop-2-enylamino)ethanone.

Molecular Properties

Compound Name1-(3-methyltriazol-4-yl)-2-(prop-2-enylamino)ethanone
PubChem CID114692177
Molecular FormulaC8H12N4O
Molecular Weight180.21 g/mol
Exact Mass180.10
IUPAC Name1-(3-methyltriazol-4-yl)-2-(prop-2-enylamino)ethanone
SMILESC=CCNCC(=O)c1cnnn1C
InChIInChI=1S/C8H12N4O/c1-3-4-9-6-8(13)7-5-10-11-12(7)2/h3,5,9H,1,4,6H2,2H3
InChIKeyBKIPWWUMYFOLLN-UHFFFAOYSA-N
XLogP-0.23
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyltriazol-4-yl)-2-(prop-2-enylamino)ethanone?
The IUPAC name of 1-(3-methyltriazol-4-yl)-2-(prop-2-enylamino)ethanone (CID 114692177) is 1-(3-methyltriazol-4-yl)-2-(prop-2-enylamino)ethanone.
What is the SMILES notation for 1-(3-methyltriazol-4-yl)-2-(prop-2-enylamino)ethanone?
The canonical SMILES for 1-(3-methyltriazol-4-yl)-2-(prop-2-enylamino)ethanone is C=CCNCC(=O)c1cnnn1C.
What is the InChIKey of 1-(3-methyltriazol-4-yl)-2-(prop-2-enylamino)ethanone?
The InChIKey is BKIPWWUMYFOLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O/c1-3-4-9-6-8(13)7-5-10-11-12(7)2/h3,5,9H,1,4,6H2,2H3.
What are the key properties of 1-(3-methyltriazol-4-yl)-2-(prop-2-enylamino)ethanone?
1-(3-methyltriazol-4-yl)-2-(prop-2-enylamino)ethanone has a molecular weight of 180.21 g/mol, XLogP of -0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyltriazol-4-yl)-2-(prop-2-enylamino)ethanone is sourced from PubChem (CID 114692177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).