(2S)-2-(benzotriazol-1-yl)-N-[(3-bromophenyl)methylideneamino]propanamide

C16H14BrN5O — CID 1219346

IUPAC(2S)-2-(benzotriazol-1-yl)-N-[(3-bromophenyl)methylideneamino]propanamide
SMILESC[C@@H](C(=O)NN=Cc1cccc(Br)c1)n1nnc2ccccc21
InChIInChI=1S/C16H14BrN5O/c1-11(22-15-8-3-2-7-14(15)19-21-22)16(23)20-18-10-12-5-4-6-13(17)9-12/h2-11H,1H3,(H,20,23)/t11-/m0/s1
InChIKeyJXQTZJMGNXQKIJ-NSHDSACASA-N
MW372.23 g/mol
LogP2.91
Rot. Bonds4

About (2S)-2-(benzotriazol-1-yl)-N-[(3-bromophenyl)methylideneamino]propanamide

(2S)-2-(benzotriazol-1-yl)-N-[(3-bromophenyl)methylideneamino]propanamide (PubChem CID 1219346) has the molecular formula C16H14BrN5O and a molecular weight of 372.23 g/mol. Its IUPAC name is (2S)-2-(benzotriazol-1-yl)-N-[(3-bromophenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name(2S)-2-(benzotriazol-1-yl)-N-[(3-bromophenyl)methylideneamino]propanamide
PubChem CID1219346
Molecular FormulaC16H14BrN5O
Molecular Weight372.23 g/mol
Exact Mass371.04
IUPAC Name(2S)-2-(benzotriazol-1-yl)-N-[(3-bromophenyl)methylideneamino]propanamide
SMILESC[C@@H](C(=O)NN=Cc1cccc(Br)c1)n1nnc2ccccc21
InChIInChI=1S/C16H14BrN5O/c1-11(22-15-8-3-2-7-14(15)19-21-22)16(23)20-18-10-12-5-4-6-13(17)9-12/h2-11H,1H3,(H,20,23)/t11-/m0/s1
InChIKeyJXQTZJMGNXQKIJ-NSHDSACASA-N
XLogP2.91
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.23
LogP ≤ 52.91
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

(2S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(benzotriazol-1-yl)propanamide
CID 5397362
2-(benzotriazol-1-yl)-N-[(4-methoxyphenyl)methylideneamino]propanamide
CID 5112556
(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
(2S)-2-(benzotriazol-1-yl)-N-[(Z)-(2-fluorophenyl)methylideneamino]propanamide
CID 5397368
2-(benzotriazol-1-yl)-N-(furan-2-ylmethylideneamino)propanamide
CID 5050404
(2S)-2-(benzotriazol-1-yl)-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]propanamide
CID 135688976
(2R)-2-(benzotriazol-1-yl)-N-[(Z)-(2-methoxyphenyl)methylideneamino]propanamide
CID 5397344
2-(benzotriazol-1-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 5016769
2-(benzotriazol-1-yl)-N-[1-(4-bromophenyl)ethylideneamino]propanamide
CID 2882425
2-(benzotriazol-1-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]propanamide
CID 5172148
(2R)-N-[(3-bromophenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 905815

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzotriazol-1-yl)-N-[(3-bromophenyl)methylideneamino]propanamide?
The IUPAC name of (2S)-2-(benzotriazol-1-yl)-N-[(3-bromophenyl)methylideneamino]propanamide (CID 1219346) is (2S)-2-(benzotriazol-1-yl)-N-[(3-bromophenyl)methylideneamino]propanamide.
What is the SMILES notation for (2S)-2-(benzotriazol-1-yl)-N-[(3-bromophenyl)methylideneamino]propanamide?
The canonical SMILES for (2S)-2-(benzotriazol-1-yl)-N-[(3-bromophenyl)methylideneamino]propanamide is C[C@@H](C(=O)NN=Cc1cccc(Br)c1)n1nnc2ccccc21.
What is the InChIKey of (2S)-2-(benzotriazol-1-yl)-N-[(3-bromophenyl)methylideneamino]propanamide?
The InChIKey is JXQTZJMGNXQKIJ-NSHDSACASA-N. The full InChI is InChI=1S/C16H14BrN5O/c1-11(22-15-8-3-2-7-14(15)19-21-22)16(23)20-18-10-12-5-4-6-13(17)9-12/h2-11H,1H3,(H,20,23)/t11-/m0/s1.
What are the key properties of (2S)-2-(benzotriazol-1-yl)-N-[(3-bromophenyl)methylideneamino]propanamide?
(2S)-2-(benzotriazol-1-yl)-N-[(3-bromophenyl)methylideneamino]propanamide has a molecular weight of 372.23 g/mol, XLogP of 2.91, 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-[(3-bromophenyl)methylideneamino]propanamide is sourced from PubChem (CID 1219346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).