(2S)-N-benzyl-N-(3-ethynylphenyl)-2-(1,2,4-triazol-1-yl)propanamide

C20H18N4O — CID 96532939

IUPAC(2S)-N-benzyl-N-(3-ethynylphenyl)-2-(1,2,4-triazol-1-yl)propanamide
SMILESC#Cc1cccc(N(Cc2ccccc2)C(=O)[C@H](C)n2cncn2)c1
InChIInChI=1S/C20H18N4O/c1-3-17-10-7-11-19(12-17)23(13-18-8-5-4-6-9-18)20(25)16(2)24-15-21-14-22-24/h1,4-12,14-16H,13H2,2H3/t16-/m0/s1
InChIKeyDEZPXDPPFBIXAL-INIZCTEOSA-N
MW330.39 g/mol
LogP3.05
Rot. Bonds5

About (2S)-N-benzyl-N-(3-ethynylphenyl)-2-(1,2,4-triazol-1-yl)propanamide

(2S)-N-benzyl-N-(3-ethynylphenyl)-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 96532939) has the molecular formula C20H18N4O and a molecular weight of 330.39 g/mol. Its IUPAC name is (2S)-N-benzyl-N-(3-ethynylphenyl)-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-N-(3-ethynylphenyl)-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID96532939
Molecular FormulaC20H18N4O
Molecular Weight330.39 g/mol
Exact Mass330.15
IUPAC Name(2S)-N-benzyl-N-(3-ethynylphenyl)-2-(1,2,4-triazol-1-yl)propanamide
SMILESC#Cc1cccc(N(Cc2ccccc2)C(=O)[C@H](C)n2cncn2)c1
InChIInChI=1S/C20H18N4O/c1-3-17-10-7-11-19(12-17)23(13-18-8-5-4-6-9-18)20(25)16(2)24-15-21-14-22-24/h1,4-12,14-16H,13H2,2H3/t16-/m0/s1
InChIKeyDEZPXDPPFBIXAL-INIZCTEOSA-N
XLogP3.05
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-prop-2-ynyl-2-(1,2,4-triazol-1-yl)propanamide
CID 78957977
(2R)-N-[[3-(phenoxymethyl)phenyl]methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94635448
3-[2-[2-(1,2,4-triazol-1-yl)propanoylamino]ethyl]benzoic acid
CID 63793859
(2R)-2-amino-N-benzyl-N-phenylpropanamide
CID 54996061
2-[3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]acetic acid
CID 65345877
N-benzyl-2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)-N-phenylpropanamide
CID 90517558
N-benzyl-N-methyl-3-[1-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]propanamide
CID 42379086
N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 47070429
N-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 51101426
N-benzyl-N-[3-[(4-methylimidazol-1-yl)methyl]phenyl]prop-2-ynamide
CID 143246126
(2S)-N-benzyl-N-(2-methylphenyl)-2-(tetrazol-1-yl)propanamide
CID 166388026
N-ethyl-N-(3-ethynylphenyl)-3-pyrazol-1-ylbenzamide
CID 99397193

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-N-(3-ethynylphenyl)-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of (2S)-N-benzyl-N-(3-ethynylphenyl)-2-(1,2,4-triazol-1-yl)propanamide (CID 96532939) is (2S)-N-benzyl-N-(3-ethynylphenyl)-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for (2S)-N-benzyl-N-(3-ethynylphenyl)-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for (2S)-N-benzyl-N-(3-ethynylphenyl)-2-(1,2,4-triazol-1-yl)propanamide is C#Cc1cccc(N(Cc2ccccc2)C(=O)[C@H](C)n2cncn2)c1.
What is the InChIKey of (2S)-N-benzyl-N-(3-ethynylphenyl)-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is DEZPXDPPFBIXAL-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18N4O/c1-3-17-10-7-11-19(12-17)23(13-18-8-5-4-6-9-18)20(25)16(2)24-15-21-14-22-24/h1,4-12,14-16H,13H2,2H3/t16-/m0/s1.
What are the key properties of (2S)-N-benzyl-N-(3-ethynylphenyl)-2-(1,2,4-triazol-1-yl)propanamide?
(2S)-N-benzyl-N-(3-ethynylphenyl)-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 330.39 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-N-(3-ethynylphenyl)-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 96532939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).