2-(benzotriazol-1-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]acetamide

C15H11ClFN5O — CID 5412735

IUPAC2-(benzotriazol-1-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]acetamide
SMILESO=C(Cn1nnc2ccccc21)N/N=C\c1c(F)cccc1Cl
InChIInChI=1S/C15H11ClFN5O/c16-11-4-3-5-12(17)10(11)8-18-20-15(23)9-22-14-7-2-1-6-13(14)19-21-22/h1-8H,9H2,(H,20,23)/b18-8-
InChIKeyIWOSIRNGRZJSQZ-LSCVHKIXSA-N
MW331.74 g/mol
LogP2.37
Rot. Bonds4

About 2-(benzotriazol-1-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]acetamide

2-(benzotriazol-1-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]acetamide (PubChem CID 5412735) has the molecular formula C15H11ClFN5O and a molecular weight of 331.74 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]acetamide
PubChem CID5412735
Molecular FormulaC15H11ClFN5O
Molecular Weight331.74 g/mol
Exact Mass331.06
IUPAC Name2-(benzotriazol-1-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]acetamide
SMILESO=C(Cn1nnc2ccccc21)N/N=C\c1c(F)cccc1Cl
InChIInChI=1S/C15H11ClFN5O/c16-11-4-3-5-12(17)10(11)8-18-20-15(23)9-22-14-7-2-1-6-13(14)19-21-22/h1-8H,9H2,(H,20,23)/b18-8-
InChIKeyIWOSIRNGRZJSQZ-LSCVHKIXSA-N
XLogP2.37
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.74
LogP ≤ 52.37
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

3-(benzotriazol-1-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]propanamide
CID 5423366
2-(benzotriazol-1-yl)-N-[(4-chlorophenyl)methylideneamino]acetamide
CID 689343
2-(benzotriazol-1-yl)-N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]acetamide
CID 2359228
2-(benzotriazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 4647271
2-(benzotriazol-1-yl)-N-(pyridin-4-ylmethylideneamino)acetamide
CID 4004517
2-(benzotriazol-1-yl)-N-[(Z)-pyridin-2-ylmethylideneamino]acetamide
CID 6014121
2-(benzotriazol-1-yl)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 5397340
2-(benzotriazol-1-yl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 4987326
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-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]acetamide (CID 5412735) is 2-(benzotriazol-1-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]acetamide is O=C(Cn1nnc2ccccc21)N/N=C\c1c(F)cccc1Cl.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]acetamide?
The InChIKey is IWOSIRNGRZJSQZ-LSCVHKIXSA-N. The full InChI is InChI=1S/C15H11ClFN5O/c16-11-4-3-5-12(17)10(11)8-18-20-15(23)9-22-14-7-2-1-6-13(14)19-21-22/h1-8H,9H2,(H,20,23)/b18-8-.
What are the key properties of 2-(benzotriazol-1-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]acetamide?
2-(benzotriazol-1-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]acetamide has a molecular weight of 331.74 g/mol, XLogP of 2.37, 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-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]acetamide is sourced from PubChem (CID 5412735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).