(2S)-2-(benzotriazol-1-yl)-N-[(Z)-(2-fluorophenyl)methylideneamino]propanamide

C16H14FN5O — CID 5397368

IUPAC(2S)-2-(benzotriazol-1-yl)-N-[(Z)-(2-fluorophenyl)methylideneamino]propanamide
SMILESC[C@@H](C(=O)N/N=C\c1ccccc1F)n1nnc2ccccc21
InChIInChI=1S/C16H14FN5O/c1-11(22-15-9-5-4-8-14(15)19-21-22)16(23)20-18-10-12-6-2-3-7-13(12)17/h2-11H,1H3,(H,20,23)/b18-10-/t11-/m0/s1
InChIKeyLMNXQVVWVINWAW-TZQXVGBESA-N
MW311.32 g/mol
LogP2.28
Rot. Bonds4

About (2S)-2-(benzotriazol-1-yl)-N-[(Z)-(2-fluorophenyl)methylideneamino]propanamide

(2S)-2-(benzotriazol-1-yl)-N-[(Z)-(2-fluorophenyl)methylideneamino]propanamide (PubChem CID 5397368) has the molecular formula C16H14FN5O and a molecular weight of 311.32 g/mol. Its IUPAC name is (2S)-2-(benzotriazol-1-yl)-N-[(Z)-(2-fluorophenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name(2S)-2-(benzotriazol-1-yl)-N-[(Z)-(2-fluorophenyl)methylideneamino]propanamide
PubChem CID5397368
Molecular FormulaC16H14FN5O
Molecular Weight311.32 g/mol
Exact Mass311.12
IUPAC Name(2S)-2-(benzotriazol-1-yl)-N-[(Z)-(2-fluorophenyl)methylideneamino]propanamide
SMILESC[C@@H](C(=O)N/N=C\c1ccccc1F)n1nnc2ccccc21
InChIInChI=1S/C16H14FN5O/c1-11(22-15-9-5-4-8-14(15)19-21-22)16(23)20-18-10-12-6-2-3-7-13(12)17/h2-11H,1H3,(H,20,23)/b18-10-/t11-/m0/s1
InChIKeyLMNXQVVWVINWAW-TZQXVGBESA-N
XLogP2.28
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 52.28
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

(2R)-2-(benzotriazol-1-yl)-N-[(Z)-(2-chlorophenyl)methylideneamino]propanamide
CID 5397371
(2S)-2-(benzotriazol-1-yl)-N-[(2-chlorophenyl)methylideneamino]propanamide
CID 721705
(2R)-2-(benzotriazol-1-yl)-N-[(Z)-(2-methoxyphenyl)methylideneamino]propanamide
CID 5397344
2-(benzotriazol-1-yl)-N-(furan-2-ylmethylideneamino)propanamide
CID 5050404
(2S)-2-(benzotriazol-1-yl)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]propanamide
CID 92849204
2-(benzotriazol-1-yl)-N-[(4-methoxyphenyl)methylideneamino]propanamide
CID 5112556
(2S)-2-(benzotriazol-1-yl)-N-[(3-bromophenyl)methylideneamino]propanamide
CID 1219346
(2S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(benzotriazol-1-yl)propanamide
CID 5397362
2-(benzotriazol-1-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 5016769
(2S)-2-(benzotriazol-1-yl)-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]propanamide
CID 135688976
2-(benzotriazol-1-yl)-N-[1-(4-bromophenyl)ethylideneamino]propanamide
CID 2882425
(2R)-2-(4-chloroanilino)-N-[(Z)-(2-fluorophenyl)methylideneamino]propanamide
CID 40516210

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzotriazol-1-yl)-N-[(Z)-(2-fluorophenyl)methylideneamino]propanamide?
The IUPAC name of (2S)-2-(benzotriazol-1-yl)-N-[(Z)-(2-fluorophenyl)methylideneamino]propanamide (CID 5397368) is (2S)-2-(benzotriazol-1-yl)-N-[(Z)-(2-fluorophenyl)methylideneamino]propanamide.
What is the SMILES notation for (2S)-2-(benzotriazol-1-yl)-N-[(Z)-(2-fluorophenyl)methylideneamino]propanamide?
The canonical SMILES for (2S)-2-(benzotriazol-1-yl)-N-[(Z)-(2-fluorophenyl)methylideneamino]propanamide is C[C@@H](C(=O)N/N=C\c1ccccc1F)n1nnc2ccccc21.
What is the InChIKey of (2S)-2-(benzotriazol-1-yl)-N-[(Z)-(2-fluorophenyl)methylideneamino]propanamide?
The InChIKey is LMNXQVVWVINWAW-TZQXVGBESA-N. The full InChI is InChI=1S/C16H14FN5O/c1-11(22-15-9-5-4-8-14(15)19-21-22)16(23)20-18-10-12-6-2-3-7-13(12)17/h2-11H,1H3,(H,20,23)/b18-10-/t11-/m0/s1.
What are the key properties of (2S)-2-(benzotriazol-1-yl)-N-[(Z)-(2-fluorophenyl)methylideneamino]propanamide?
(2S)-2-(benzotriazol-1-yl)-N-[(Z)-(2-fluorophenyl)methylideneamino]propanamide has a molecular weight of 311.32 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzotriazol-1-yl)-N-[(Z)-(2-fluorophenyl)methylideneamino]propanamide is sourced from PubChem (CID 5397368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).