2-(benzotriazol-1-yl)-N-[(4-chlorophenyl)methylideneamino]acetamide

C15H12ClN5O — CID 689343

IUPAC2-(benzotriazol-1-yl)-N-[(4-chlorophenyl)methylideneamino]acetamide
SMILESO=C(Cn1nnc2ccccc21)NN=Cc1ccc(Cl)cc1
InChIInChI=1S/C15H12ClN5O/c16-12-7-5-11(6-8-12)9-17-19-15(22)10-21-14-4-2-1-3-13(14)18-20-21/h1-9H,10H2,(H,19,22)
InChIKeyWYIZHFRSIPRNKN-UHFFFAOYSA-N
MW313.75 g/mol
LogP2.23
Rot. Bonds4

About 2-(benzotriazol-1-yl)-N-[(4-chlorophenyl)methylideneamino]acetamide

2-(benzotriazol-1-yl)-N-[(4-chlorophenyl)methylideneamino]acetamide (PubChem CID 689343) has the molecular formula C15H12ClN5O and a molecular weight of 313.75 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[(4-chlorophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[(4-chlorophenyl)methylideneamino]acetamide
PubChem CID689343
Molecular FormulaC15H12ClN5O
Molecular Weight313.75 g/mol
Exact Mass313.07
IUPAC Name2-(benzotriazol-1-yl)-N-[(4-chlorophenyl)methylideneamino]acetamide
SMILESO=C(Cn1nnc2ccccc21)NN=Cc1ccc(Cl)cc1
InChIInChI=1S/C15H12ClN5O/c16-12-7-5-11(6-8-12)9-17-19-15(22)10-21-14-4-2-1-3-13(14)18-20-21/h1-9H,10H2,(H,19,22)
InChIKeyWYIZHFRSIPRNKN-UHFFFAOYSA-N
XLogP2.23
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.75
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 5397340
2-(benzotriazol-1-yl)-N-(pyridin-4-ylmethylideneamino)acetamide
CID 4004517
2-(benzotriazol-1-yl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 4987326
2-(benzotriazol-1-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]acetamide
CID 5412735
2-(benzotriazol-1-yl)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
CID 1219430
2-(benzotriazol-1-yl)-N-[(Z)-pyridin-2-ylmethylideneamino]acetamide
CID 6014121
3-(benzotriazol-1-yl)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]propanamide
CID 136721169
2-(benzotriazol-1-yl)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 136670326
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

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[(4-chlorophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[(4-chlorophenyl)methylideneamino]acetamide (CID 689343) is 2-(benzotriazol-1-yl)-N-[(4-chlorophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[(4-chlorophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[(4-chlorophenyl)methylideneamino]acetamide is O=C(Cn1nnc2ccccc21)NN=Cc1ccc(Cl)cc1.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[(4-chlorophenyl)methylideneamino]acetamide?
The InChIKey is WYIZHFRSIPRNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O/c16-12-7-5-11(6-8-12)9-17-19-15(22)10-21-14-4-2-1-3-13(14)18-20-21/h1-9H,10H2,(H,19,22).
What are the key properties of 2-(benzotriazol-1-yl)-N-[(4-chlorophenyl)methylideneamino]acetamide?
2-(benzotriazol-1-yl)-N-[(4-chlorophenyl)methylideneamino]acetamide has a molecular weight of 313.75 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-[(4-chlorophenyl)methylideneamino]acetamide is sourced from PubChem (CID 689343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).