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

C16H13ClFN5O — CID 5423366

IUPAC3-(benzotriazol-1-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]propanamide
SMILESO=C(CCn1nnc2ccccc21)N/N=C\c1c(F)cccc1Cl
InChIInChI=1S/C16H13ClFN5O/c17-12-4-3-5-13(18)11(12)10-19-21-16(24)8-9-23-15-7-2-1-6-14(15)20-22-23/h1-7,10H,8-9H2,(H,21,24)/b19-10-
InChIKeyHSRDQHIZYVNHMW-GRSHGNNSSA-N
MW345.77 g/mol
LogP2.76
Rot. Bonds5

About 3-(benzotriazol-1-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]propanamide

3-(benzotriazol-1-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]propanamide (PubChem CID 5423366) has the molecular formula C16H13ClFN5O and a molecular weight of 345.77 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]propanamide
PubChem CID5423366
Molecular FormulaC16H13ClFN5O
Molecular Weight345.77 g/mol
Exact Mass345.08
IUPAC Name3-(benzotriazol-1-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]propanamide
SMILESO=C(CCn1nnc2ccccc21)N/N=C\c1c(F)cccc1Cl
InChIInChI=1S/C16H13ClFN5O/c17-12-4-3-5-13(18)11(12)10-19-21-16(24)8-9-23-15-7-2-1-6-14(15)20-22-23/h1-7,10H,8-9H2,(H,21,24)/b19-10-
InChIKeyHSRDQHIZYVNHMW-GRSHGNNSSA-N
XLogP2.76
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.77
LogP ≤ 52.76
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)-(2-chloro-6-fluorophenyl)methylideneamino]acetamide
CID 5412735
3-(benzotriazol-1-yl)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]propanamide
CID 136721169
3-(benzotriazol-1-yl)-N-(thiophen-2-ylmethylideneamino)propanamide
CID 742345
3-(benzotriazol-1-yl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]propanamide
CID 135659012
3-(benzotriazol-1-yl)-N-(pyridin-3-ylmethylideneamino)propanamide
CID 742331
3-(benzotriazol-1-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]propanamide
CID 5424041
3-(benzotriazol-1-yl)-N-[(Z)-(3-methoxyphenyl)methylideneamino]propanamide
CID 5424028
3-(benzotriazol-1-yl)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide
CID 135635859
3-(benzotriazol-1-yl)-N-[(2-ethoxyphenyl)methylideneamino]propanamide
CID 742329
2-(benzotriazol-1-yl)-N-[(4-chlorophenyl)methylideneamino]acetamide
CID 689343
3-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 135517146
3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]propanamide
CID 135490295

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]propanamide?
The IUPAC name of 3-(benzotriazol-1-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]propanamide (CID 5423366) is 3-(benzotriazol-1-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(benzotriazol-1-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(benzotriazol-1-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]propanamide is O=C(CCn1nnc2ccccc21)N/N=C\c1c(F)cccc1Cl.
What is the InChIKey of 3-(benzotriazol-1-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]propanamide?
The InChIKey is HSRDQHIZYVNHMW-GRSHGNNSSA-N. The full InChI is InChI=1S/C16H13ClFN5O/c17-12-4-3-5-13(18)11(12)10-19-21-16(24)8-9-23-15-7-2-1-6-14(15)20-22-23/h1-7,10H,8-9H2,(H,21,24)/b19-10-.
What are the key properties of 3-(benzotriazol-1-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]propanamide?
3-(benzotriazol-1-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]propanamide has a molecular weight of 345.77 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]propanamide is sourced from PubChem (CID 5423366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).