N-(3-ethynylphenyl)-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine

C15H16N4O — CID 167903613

IUPACN-(3-ethynylphenyl)-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine
SMILESC#Cc1cccc(Nc2n[nH]c(C3CCOCC3)n2)c1
InChIInChI=1S/C15H16N4O/c1-2-11-4-3-5-13(10-11)16-15-17-14(18-19-15)12-6-8-20-9-7-12/h1,3-5,10,12H,6-9H2,(H2,16,17,18,19)
InChIKeyJIAOVFOUYLVWFW-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.42
Rot. Bonds3

About N-(3-ethynylphenyl)-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine

N-(3-ethynylphenyl)-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine (PubChem CID 167903613) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine
PubChem CID167903613
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC NameN-(3-ethynylphenyl)-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine
SMILESC#Cc1cccc(Nc2n[nH]c(C3CCOCC3)n2)c1
InChIInChI=1S/C15H16N4O/c1-2-11-4-3-5-13(10-11)16-15-17-14(18-19-15)12-6-8-20-9-7-12/h1,3-5,10,12H,6-9H2,(H2,16,17,18,19)
InChIKeyJIAOVFOUYLVWFW-UHFFFAOYSA-N
XLogP2.42
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3-ethynylphenyl)-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine
CID 71544095
3-ethynyl-N-(oxan-4-ylmethyl)aniline
CID 62384937
5-(oxolan-3-yl)-N-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
CID 167934501
N-[2-(4-methylphenyl)sulfanylethyl]-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine
CID 139016746
2-(3-ethynylanilino)quinazolin-6-ol
CID 87551499
3-chloro-5-(oxan-4-yl)-1H-1,2,4-triazole
CID 65334530
5-(oxan-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazol-3-amine
CID 154785079
N-(3-ethynylphenyl)-16-(18F)fluoro-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine
CID 72945807
3-ethynyl-N-tris(3-ethynylanilino)silylaniline
CID 141475139
N-(dicyclopropylmethyl)-3-ethynylaniline
CID 43173307
5-(oxan-4-yl)-3-thiophen-2-yl-1H-1,2,4-triazole
CID 62906912
N-(3-ethynylphenyl)cyclopentanesulfonamide
CID 115606508

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-(3-ethynylphenyl)-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine (CID 167903613) is N-(3-ethynylphenyl)-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-(3-ethynylphenyl)-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-(3-ethynylphenyl)-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine is C#Cc1cccc(Nc2n[nH]c(C3CCOCC3)n2)c1.
What is the InChIKey of N-(3-ethynylphenyl)-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine?
The InChIKey is JIAOVFOUYLVWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O/c1-2-11-4-3-5-13(10-11)16-15-17-14(18-19-15)12-6-8-20-9-7-12/h1,3-5,10,12H,6-9H2,(H2,16,17,18,19).
What are the key properties of N-(3-ethynylphenyl)-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine?
N-(3-ethynylphenyl)-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine has a molecular weight of 268.32 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-5-(oxan-4-yl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 167903613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).