2-(4-formyltriazol-1-yl)-N-(methylcarbamoyl)propanamide

C8H11N5O3 — CID 66213759

IUPAC2-(4-formyltriazol-1-yl)-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)C(C)n1cc(C=O)nn1
InChIInChI=1S/C8H11N5O3/c1-5(7(15)10-8(16)9-2)13-3-6(4-14)11-12-13/h3-5H,1-2H3,(H2,9,10,15,16)
InChIKeyVESJDIFYJNXBMM-UHFFFAOYSA-N
MW225.21 g/mol
LogP-0.89
Rot. Bonds3

About 2-(4-formyltriazol-1-yl)-N-(methylcarbamoyl)propanamide

2-(4-formyltriazol-1-yl)-N-(methylcarbamoyl)propanamide (PubChem CID 66213759) has the molecular formula C8H11N5O3 and a molecular weight of 225.21 g/mol. Its IUPAC name is 2-(4-formyltriazol-1-yl)-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-(4-formyltriazol-1-yl)-N-(methylcarbamoyl)propanamide
PubChem CID66213759
Molecular FormulaC8H11N5O3
Molecular Weight225.21 g/mol
Exact Mass225.09
IUPAC Name2-(4-formyltriazol-1-yl)-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)C(C)n1cc(C=O)nn1
InChIInChI=1S/C8H11N5O3/c1-5(7(15)10-8(16)9-2)13-3-6(4-14)11-12-13/h3-5H,1-2H3,(H2,9,10,15,16)
InChIKeyVESJDIFYJNXBMM-UHFFFAOYSA-N
XLogP-0.89
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-formyltriazol-1-yl)-N-methylpropanamide
CID 66216391
N-butan-2-yl-2-(4-formyltriazol-1-yl)propanamide
CID 66213981
2-amino-3-[1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]triazol-4-yl]propanoic acid
CID 116735018
2-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]-N-methylpropanamide
CID 130567345
2-[4-(ethylaminomethyl)triazol-1-yl]-N-methylpropanamide
CID 66194489
2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-N-(methylcarbamoyl)propanamide
CID 62951828
N-methyl-2-[4-[(2-methylpropylamino)methyl]triazol-1-yl]propanamide
CID 66194200
2-(4-formyltriazol-1-yl)-N-(propan-2-ylcarbamoyl)acetamide
CID 66214600
2-[4-(2-aminoethyl)triazol-1-yl]-N-methylpropanamide
CID 116642219
ethyl 1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]tetrazole-5-carboxylate
CID 79317381
2-[4-(4-aminobutyl)triazol-1-yl]-N-(ethylcarbamoyl)propanamide
CID 106209559
2-[4-[(tert-butylamino)methyl]triazol-1-yl]-N-methylpropanamide
CID 66192085

Frequently Asked Questions

What is the IUPAC name of 2-(4-formyltriazol-1-yl)-N-(methylcarbamoyl)propanamide?
The IUPAC name of 2-(4-formyltriazol-1-yl)-N-(methylcarbamoyl)propanamide (CID 66213759) is 2-(4-formyltriazol-1-yl)-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for 2-(4-formyltriazol-1-yl)-N-(methylcarbamoyl)propanamide?
The canonical SMILES for 2-(4-formyltriazol-1-yl)-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)C(C)n1cc(C=O)nn1.
What is the InChIKey of 2-(4-formyltriazol-1-yl)-N-(methylcarbamoyl)propanamide?
The InChIKey is VESJDIFYJNXBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O3/c1-5(7(15)10-8(16)9-2)13-3-6(4-14)11-12-13/h3-5H,1-2H3,(H2,9,10,15,16).
What are the key properties of 2-(4-formyltriazol-1-yl)-N-(methylcarbamoyl)propanamide?
2-(4-formyltriazol-1-yl)-N-(methylcarbamoyl)propanamide has a molecular weight of 225.21 g/mol, XLogP of -0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formyltriazol-1-yl)-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 66213759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).