N-[(1R)-1-phenylbut-3-ynyl]-4-(1,2,4-triazol-1-yl)butanamide

C16H18N4O — CID 97057406

IUPACN-[(1R)-1-phenylbut-3-ynyl]-4-(1,2,4-triazol-1-yl)butanamide
SMILESC#CC[C@@H](NC(=O)CCCn1cncn1)c1ccccc1
InChIInChI=1S/C16H18N4O/c1-2-7-15(14-8-4-3-5-9-14)19-16(21)10-6-11-20-13-17-12-18-20/h1,3-5,8-9,12-13,15H,6-7,10-11H2,(H,19,21)/t15-/m1/s1
InChIKeyZTNWXEROUUTPEP-OAHLLOKOSA-N
MW282.35 g/mol
LogP1.94
Rot. Bonds7

About N-[(1R)-1-phenylbut-3-ynyl]-4-(1,2,4-triazol-1-yl)butanamide

N-[(1R)-1-phenylbut-3-ynyl]-4-(1,2,4-triazol-1-yl)butanamide (PubChem CID 97057406) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is N-[(1R)-1-phenylbut-3-ynyl]-4-(1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[(1R)-1-phenylbut-3-ynyl]-4-(1,2,4-triazol-1-yl)butanamide
PubChem CID97057406
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC NameN-[(1R)-1-phenylbut-3-ynyl]-4-(1,2,4-triazol-1-yl)butanamide
SMILESC#CC[C@@H](NC(=O)CCCn1cncn1)c1ccccc1
InChIInChI=1S/C16H18N4O/c1-2-7-15(14-8-4-3-5-9-14)19-16(21)10-6-11-20-13-17-12-18-20/h1,3-5,8-9,12-13,15H,6-7,10-11H2,(H,19,21)/t15-/m1/s1
InChIKeyZTNWXEROUUTPEP-OAHLLOKOSA-N
XLogP1.94
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-3-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
CID 43211205
N-(2,2-dimethyl-1-phenylpropyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 86829051
N-(1-phenyl-2-pyrazol-1-ylethyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 91775636
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]propanamide
CID 167889266
N-[(1R)-3-methyl-1-pyridin-3-ylbutyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 125165548
N-[(1R)-2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 94198507
N-(2-amino-2-phenylethyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 63120307
N-(2-hydroxy-1-phenylethyl)-4-pyrazol-1-ylbutanamide
CID 91638874
N-[(1R)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 96575326
N-[(1S)-1-(2-methyl-1,2,4-triazol-3-yl)propyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 124750445
4-(1,2,4-triazol-1-yl)butanehydrazide
CID 63572043
N-(3-amino-3-phenylpropyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 80506321

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-phenylbut-3-ynyl]-4-(1,2,4-triazol-1-yl)butanamide?
The IUPAC name of N-[(1R)-1-phenylbut-3-ynyl]-4-(1,2,4-triazol-1-yl)butanamide (CID 97057406) is N-[(1R)-1-phenylbut-3-ynyl]-4-(1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for N-[(1R)-1-phenylbut-3-ynyl]-4-(1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for N-[(1R)-1-phenylbut-3-ynyl]-4-(1,2,4-triazol-1-yl)butanamide is C#CC[C@@H](NC(=O)CCCn1cncn1)c1ccccc1.
What is the InChIKey of N-[(1R)-1-phenylbut-3-ynyl]-4-(1,2,4-triazol-1-yl)butanamide?
The InChIKey is ZTNWXEROUUTPEP-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H18N4O/c1-2-7-15(14-8-4-3-5-9-14)19-16(21)10-6-11-20-13-17-12-18-20/h1,3-5,8-9,12-13,15H,6-7,10-11H2,(H,19,21)/t15-/m1/s1.
What are the key properties of N-[(1R)-1-phenylbut-3-ynyl]-4-(1,2,4-triazol-1-yl)butanamide?
N-[(1R)-1-phenylbut-3-ynyl]-4-(1,2,4-triazol-1-yl)butanamide has a molecular weight of 282.35 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-phenylbut-3-ynyl]-4-(1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 97057406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).