2-[4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]acetonitrile

C14H17N5O — CID 63332310

IUPAC2-[4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]acetonitrile
SMILESCn1cnnc1CCNCc1ccc(OCC#N)cc1
InChIInChI=1S/C14H17N5O/c1-19-11-17-18-14(19)6-8-16-10-12-2-4-13(5-3-12)20-9-7-15/h2-5,11,16H,6,8-10H2,1H3
InChIKeyZTNBXNWLFMAXNC-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.05
Rot. Bonds7

About 2-[4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]acetonitrile

2-[4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]acetonitrile (PubChem CID 63332310) has the molecular formula C14H17N5O and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-[4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]acetonitrile
PubChem CID63332310
Molecular FormulaC14H17N5O
Molecular Weight271.32 g/mol
Exact Mass271.14
IUPAC Name2-[4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]acetonitrile
SMILESCn1cnnc1CCNCc1ccc(OCC#N)cc1
InChIInChI=1S/C14H17N5O/c1-19-11-17-18-14(19)6-8-16-10-12-2-4-13(5-3-12)20-9-7-15/h2-5,11,16H,6,8-10H2,1H3
InChIKeyZTNBXNWLFMAXNC-UHFFFAOYSA-N
XLogP1.05
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenoxy]acetonitrile
CID 54895420
N-[(4-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63328885
N-[(4-tert-butylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63328712
2-(4-methyl-1,2,4-triazol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 63329034
2-methoxy-4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzonitrile
CID 106787489
3-[[4-(cyanomethoxy)phenyl]methylamino]propanenitrile
CID 43221535
N-[(3-bromo-4-methylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 113365432
2-(4-methyl-1,2,4-triazol-3-yl)-N-(pyrimidin-5-ylmethyl)ethanamine
CID 63332413
2-(4-methyl-1,2,4-triazol-3-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]ethanamine
CID 63332359
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-(4-propan-2-yloxyphenyl)methanamine
CID 54893446
2-[3-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]phenoxy]acetonitrile
CID 61212969
2-[4-[(pent-3-ynylamino)methyl]phenoxy]acetonitrile
CID 116643067

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]acetonitrile (CID 63332310) is 2-[4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]acetonitrile is Cn1cnnc1CCNCc1ccc(OCC#N)cc1.
What is the InChIKey of 2-[4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]acetonitrile?
The InChIKey is ZTNBXNWLFMAXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O/c1-19-11-17-18-14(19)6-8-16-10-12-2-4-13(5-3-12)20-9-7-15/h2-5,11,16H,6,8-10H2,1H3.
What are the key properties of 2-[4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]acetonitrile?
2-[4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]acetonitrile has a molecular weight of 271.32 g/mol, XLogP of 1.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 63332310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).