2-(benzotriazol-1-yl)-N-(pyridin-4-ylmethylideneamino)acetamide

C14H12N6O — CID 4004517

IUPAC2-(benzotriazol-1-yl)-N-(pyridin-4-ylmethylideneamino)acetamide
SMILESO=C(Cn1nnc2ccccc21)NN=Cc1ccncc1
InChIInChI=1S/C14H12N6O/c21-14(18-16-9-11-5-7-15-8-6-11)10-20-13-4-2-1-3-12(13)17-19-20/h1-9H,10H2,(H,18,21)
InChIKeyINKOICIJDIADQL-UHFFFAOYSA-N
MW280.29 g/mol
LogP0.98
Rot. Bonds4

About 2-(benzotriazol-1-yl)-N-(pyridin-4-ylmethylideneamino)acetamide

2-(benzotriazol-1-yl)-N-(pyridin-4-ylmethylideneamino)acetamide (PubChem CID 4004517) has the molecular formula C14H12N6O and a molecular weight of 280.29 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-(pyridin-4-ylmethylideneamino)acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-(pyridin-4-ylmethylideneamino)acetamide
PubChem CID4004517
Molecular FormulaC14H12N6O
Molecular Weight280.29 g/mol
Exact Mass280.11
IUPAC Name2-(benzotriazol-1-yl)-N-(pyridin-4-ylmethylideneamino)acetamide
SMILESO=C(Cn1nnc2ccccc21)NN=Cc1ccncc1
InChIInChI=1S/C14H12N6O/c21-14(18-16-9-11-5-7-15-8-6-11)10-20-13-4-2-1-3-12(13)17-19-20/h1-9H,10H2,(H,18,21)
InChIKeyINKOICIJDIADQL-UHFFFAOYSA-N
XLogP0.98
TPSA85.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(benzotriazol-1-yl)-N-[(4-chlorophenyl)methylideneamino]acetamide
CID 689343
2-(benzotriazol-1-yl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 4987326
2-(benzotriazol-1-yl)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 5397340
2-(benzotriazol-1-yl)-N-[(Z)-pyridin-2-ylmethylideneamino]acetamide
CID 6014121
2-(benzotriazol-1-yl)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
CID 1219430
2-(benzotriazol-1-yl)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide
CID 155807833
2-[(Z)-[[2-(benzotriazol-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 6115175
2-(benzotriazol-1-yl)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide
CID 6897555
2-(benzotriazol-1-yl)-N-[(Z)-quinoxalin-2-ylmethylideneamino]acetamide
CID 8978650
3-(benzotriazol-1-yl)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]propanamide
CID 136721169
2-(benzotriazol-1-yl)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 8976200
3-(benzotriazol-1-yl)-N-(pyridin-3-ylmethylideneamino)propanamide
CID 742331

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-(pyridin-4-ylmethylideneamino)acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-(pyridin-4-ylmethylideneamino)acetamide (CID 4004517) is 2-(benzotriazol-1-yl)-N-(pyridin-4-ylmethylideneamino)acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-(pyridin-4-ylmethylideneamino)acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-(pyridin-4-ylmethylideneamino)acetamide is O=C(Cn1nnc2ccccc21)NN=Cc1ccncc1.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-(pyridin-4-ylmethylideneamino)acetamide?
The InChIKey is INKOICIJDIADQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O/c21-14(18-16-9-11-5-7-15-8-6-11)10-20-13-4-2-1-3-12(13)17-19-20/h1-9H,10H2,(H,18,21).
What are the key properties of 2-(benzotriazol-1-yl)-N-(pyridin-4-ylmethylideneamino)acetamide?
2-(benzotriazol-1-yl)-N-(pyridin-4-ylmethylideneamino)acetamide has a molecular weight of 280.29 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-(pyridin-4-ylmethylideneamino)acetamide is sourced from PubChem (CID 4004517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).