N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-2-(1,2,4-triazol-1-yl)acetamide

C15H16N4O2 — CID 60803537

IUPACN-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-2-(1,2,4-triazol-1-yl)acetamide
SMILESCc1cc(C#CCCO)ccc1NC(=O)Cn1cncn1
InChIInChI=1S/C15H16N4O2/c1-12-8-13(4-2-3-7-20)5-6-14(12)18-15(21)9-19-11-16-10-17-19/h5-6,8,10-11,20H,3,7,9H2,1H3,(H,18,21)
InChIKeyZASMTZRTVBPDAW-UHFFFAOYSA-N
MW284.32 g/mol
LogP0.96
Rot. Bonds4

About N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-2-(1,2,4-triazol-1-yl)acetamide

N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-2-(1,2,4-triazol-1-yl)acetamide (PubChem CID 60803537) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-2-(1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-2-(1,2,4-triazol-1-yl)acetamide
PubChem CID60803537
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC NameN-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-2-(1,2,4-triazol-1-yl)acetamide
SMILESCc1cc(C#CCCO)ccc1NC(=O)Cn1cncn1
InChIInChI=1S/C15H16N4O2/c1-12-8-13(4-2-3-7-20)5-6-14(12)18-15(21)9-19-11-16-10-17-19/h5-6,8,10-11,20H,3,7,9H2,1H3,(H,18,21)
InChIKeyZASMTZRTVBPDAW-UHFFFAOYSA-N
XLogP0.96
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-methyl-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]prop-2-enoic acid
CID 76907460
N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]pyridazine-4-carboxamide
CID 104671804
N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]thiadiazole-4-carboxamide
CID 65216068
N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-1H-pyrazole-5-carboxamide
CID 63079979
5-hydroxy-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]benzoic acid
CID 61405729
N-(2-chloro-5-cyanophenyl)-2-(1,2,4-triazol-1-yl)acetamide
CID 103747510
N-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]pentanamide
CID 60803025
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 62915060
N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-(triazol-1-yl)acetamide
CID 115348490
N-(4-bromo-3,5-dimethylphenyl)-2-(1,2,4-triazol-1-yl)acetamide
CID 106491136
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 60803947
N-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-3-methoxy-3-methylbutanamide
CID 103021843

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-2-(1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-2-(1,2,4-triazol-1-yl)acetamide (CID 60803537) is N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-2-(1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-2-(1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-2-(1,2,4-triazol-1-yl)acetamide is Cc1cc(C#CCCO)ccc1NC(=O)Cn1cncn1.
What is the InChIKey of N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-2-(1,2,4-triazol-1-yl)acetamide?
The InChIKey is ZASMTZRTVBPDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-12-8-13(4-2-3-7-20)5-6-14(12)18-15(21)9-19-11-16-10-17-19/h5-6,8,10-11,20H,3,7,9H2,1H3,(H,18,21).
What are the key properties of N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-2-(1,2,4-triazol-1-yl)acetamide?
N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-2-(1,2,4-triazol-1-yl)acetamide has a molecular weight of 284.32 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-2-(1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 60803537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).