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

C13H15N5O — CID 54895420

IUPAC2-[3-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenoxy]acetonitrile
SMILESCn1cnnc1CNCc1cccc(OCC#N)c1
InChIInChI=1S/C13H15N5O/c1-18-10-16-17-13(18)9-15-8-11-3-2-4-12(7-11)19-6-5-14/h2-4,7,10,15H,6,8-9H2,1H3
InChIKeyIADSMUIFHQIYES-UHFFFAOYSA-N
MW257.30 g/mol
LogP1.01
Rot. Bonds6

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

2-[3-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenoxy]acetonitrile (PubChem CID 54895420) has the molecular formula C13H15N5O and a molecular weight of 257.30 g/mol. Its IUPAC name is 2-[3-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenoxy]acetonitrile
PubChem CID54895420
Molecular FormulaC13H15N5O
Molecular Weight257.30 g/mol
Exact Mass257.13
IUPAC Name2-[3-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenoxy]acetonitrile
SMILESCn1cnnc1CNCc1cccc(OCC#N)c1
InChIInChI=1S/C13H15N5O/c1-18-10-16-17-13(18)9-15-8-11-3-2-4-12(7-11)19-6-5-14/h2-4,7,10,15H,6,8-9H2,1H3
InChIKeyIADSMUIFHQIYES-UHFFFAOYSA-N
XLogP1.01
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]acetonitrile
CID 63332310
2-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]acetonitrile
CID 60874118
2-[3-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]phenoxy]acetonitrile
CID 61212969
2-[3-[[(1,3,5-trimethylpyrazol-4-yl)amino]methyl]phenoxy]acetonitrile
CID 43768806
2-[3-[(cyclopropylmethylamino)methyl]phenoxy]acetonitrile
CID 43756743
1-isoquinolin-6-yl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 107038081
3-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzamide
CID 55138482
2-[3-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]phenoxy]acetonitrile
CID 106370104
2-[3-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenoxy]acetonitrile
CID 103005192
2-[3-[(1H-pyrazol-5-ylmethylamino)methyl]phenoxy]acetonitrile
CID 61286262
2-[3-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]phenoxy]acetonitrile
CID 114183107
2-(3-bromophenoxy)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 62119001

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenoxy]acetonitrile (CID 54895420) is 2-[3-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenoxy]acetonitrile is Cn1cnnc1CNCc1cccc(OCC#N)c1.
What is the InChIKey of 2-[3-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenoxy]acetonitrile?
The InChIKey is IADSMUIFHQIYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O/c1-18-10-16-17-13(18)9-15-8-11-3-2-4-12(7-11)19-6-5-14/h2-4,7,10,15H,6,8-9H2,1H3.
What are the key properties of 2-[3-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenoxy]acetonitrile?
2-[3-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenoxy]acetonitrile has a molecular weight of 257.30 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 54895420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).