N-benzyl-4-chloro-2-(4-phenyltriazol-1-yl)butanamide

C19H19ClN4O — CID 163350059

IUPACN-benzyl-4-chloro-2-(4-phenyltriazol-1-yl)butanamide
SMILESO=C(NCc1ccccc1)C(CCCl)n1cc(-c2ccccc2)nn1
InChIInChI=1S/C19H19ClN4O/c20-12-11-18(19(25)21-13-15-7-3-1-4-8-15)24-14-17(22-23-24)16-9-5-2-6-10-16/h1-10,14,18H,11-13H2,(H,21,25)
InChIKeyNSTQWBYWOCGTAQ-UHFFFAOYSA-N
MW354.84 g/mol
LogP3.43
Rot. Bonds7

About N-benzyl-4-chloro-2-(4-phenyltriazol-1-yl)butanamide

N-benzyl-4-chloro-2-(4-phenyltriazol-1-yl)butanamide (PubChem CID 163350059) has the molecular formula C19H19ClN4O and a molecular weight of 354.84 g/mol. Its IUPAC name is N-benzyl-4-chloro-2-(4-phenyltriazol-1-yl)butanamide.

Molecular Properties

Compound NameN-benzyl-4-chloro-2-(4-phenyltriazol-1-yl)butanamide
PubChem CID163350059
Molecular FormulaC19H19ClN4O
Molecular Weight354.84 g/mol
Exact Mass354.12
IUPAC NameN-benzyl-4-chloro-2-(4-phenyltriazol-1-yl)butanamide
SMILESO=C(NCc1ccccc1)C(CCCl)n1cc(-c2ccccc2)nn1
InChIInChI=1S/C19H19ClN4O/c20-12-11-18(19(25)21-13-15-7-3-1-4-8-15)24-14-17(22-23-24)16-9-5-2-6-10-16/h1-10,14,18H,11-13H2,(H,21,25)
InChIKeyNSTQWBYWOCGTAQ-UHFFFAOYSA-N
XLogP3.43
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-chloro-2-(4-phenyltriazol-1-yl)butanamide?
The IUPAC name of N-benzyl-4-chloro-2-(4-phenyltriazol-1-yl)butanamide (CID 163350059) is N-benzyl-4-chloro-2-(4-phenyltriazol-1-yl)butanamide.
What is the SMILES notation for N-benzyl-4-chloro-2-(4-phenyltriazol-1-yl)butanamide?
The canonical SMILES for N-benzyl-4-chloro-2-(4-phenyltriazol-1-yl)butanamide is O=C(NCc1ccccc1)C(CCCl)n1cc(-c2ccccc2)nn1.
What is the InChIKey of N-benzyl-4-chloro-2-(4-phenyltriazol-1-yl)butanamide?
The InChIKey is NSTQWBYWOCGTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O/c20-12-11-18(19(25)21-13-15-7-3-1-4-8-15)24-14-17(22-23-24)16-9-5-2-6-10-16/h1-10,14,18H,11-13H2,(H,21,25).
What are the key properties of N-benzyl-4-chloro-2-(4-phenyltriazol-1-yl)butanamide?
N-benzyl-4-chloro-2-(4-phenyltriazol-1-yl)butanamide has a molecular weight of 354.84 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-chloro-2-(4-phenyltriazol-1-yl)butanamide is sourced from PubChem (CID 163350059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).