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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Related Compounds

methyl 2-[4-[4-(hydroxymethyl)phenyl]triazol-1-yl]-3-phenylpropanoate
CID 167951503
(2S)-N-cyclohexyl-3-phenyl-2-[4-(4-sulfanylphenyl)triazol-1-yl]propanamide
CID 70827748
(2S)-N-[(1-methylbenzimidazol-2-yl)methyl]-3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]propanamide
CID 59552678
methyl 3-[[(2S)-3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]propanoyl]amino]propanoate
CID 174607670
1-benzyl-3-[[4-(4-phenyltriazol-1-yl)benzoyl]amino]urea
CID 156597613
(2R)-N-benzyl-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 7837092
N-benzyl-2-(6-phenylpyridazin-3-yl)sulfanylacetamide
CID 7502583
3-[2-borono-2-(4-phenyltriazol-1-yl)ethyl]benzoic acid
CID 140777117
N-[[1-[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
CID 25177403
(2R)-3-phenyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-(tetrazol-1-yl)propanamide
CID 126439848
N-benzyl-5-phenyl-1,3,4-oxadiazole-2-carboxamide
CID 22431714
N-benzyl-3-chloropropanamide
CID 10391

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).