2-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]ethane-1,1,2-tricarbonitrile

C21H16N6O — CID 135398345

IUPAC2-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]ethane-1,1,2-tricarbonitrile
SMILESN#CC(C#N)C(C#N)c1ccc(OCc2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C21H16N6O/c22-10-18(11-23)21(12-24)17-6-8-20(9-7-17)28-15-19-14-27(26-25-19)13-16-4-2-1-3-5-16/h1-9,14,18,21H,13,15H2
InChIKeyYCYSYVLDQAEPQO-UHFFFAOYSA-N
MW368.40 g/mol
LogP3.18
Rot. Bonds7

About 2-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]ethane-1,1,2-tricarbonitrile

2-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]ethane-1,1,2-tricarbonitrile (PubChem CID 135398345) has the molecular formula C21H16N6O and a molecular weight of 368.40 g/mol. Its IUPAC name is 2-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]ethane-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]ethane-1,1,2-tricarbonitrile
PubChem CID135398345
Molecular FormulaC21H16N6O
Molecular Weight368.40 g/mol
Exact Mass368.14
IUPAC Name2-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]ethane-1,1,2-tricarbonitrile
SMILESN#CC(C#N)C(C#N)c1ccc(OCc2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C21H16N6O/c22-10-18(11-23)21(12-24)17-6-8-20(9-7-17)28-15-19-14-27(26-25-19)13-16-4-2-1-3-5-16/h1-9,14,18,21H,13,15H2
InChIKeyYCYSYVLDQAEPQO-UHFFFAOYSA-N
XLogP3.18
TPSA111.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]propanedinitrile
CID 135398305
1-[(4-iodophenyl)methyl]-4-(phenoxymethyl)triazole
CID 169095528
1-benzyl-4-[2-(4-ethoxyphenyl)propyl]triazole
CID 112718617
1-benzyl-4-[(2-bromophenoxy)methyl]triazole
CID 132505108
(E)-1-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]-3-pyridin-4-ylprop-2-en-1-one
CID 155512880
[4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]-phenylmethanone
CID 134818047
1-benzyl-4-[[21-[(1-benzyltriazol-4-yl)methoxy]-12,14-dioxahexacyclo[11.11.0.02,11.03,8.015,24.018,23]tetracosa-1(13),2(11),3(8),4,6,9,15(24),16,18(23),19,21-undecaen-5-yl]oxymethyl]triazole
CID 146164912
1,4-dibenzyltriazole
CID 56663361
(E)-1-[4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one
CID 85468959
3-[[4-[(3-hydroxyphenoxy)methyl]triazol-1-yl]methyl]phenol
CID 166366791
(1-benzyltriazol-4-yl)methyl 3-phenylprop-2-ynoate
CID 135031356
1-benzyl-4-(2-phenylethyl)triazole
CID 56666792

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]ethane-1,1,2-tricarbonitrile?
The IUPAC name of 2-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]ethane-1,1,2-tricarbonitrile (CID 135398345) is 2-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]ethane-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]ethane-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]ethane-1,1,2-tricarbonitrile is N#CC(C#N)C(C#N)c1ccc(OCc2cn(Cc3ccccc3)nn2)cc1.
What is the InChIKey of 2-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]ethane-1,1,2-tricarbonitrile?
The InChIKey is YCYSYVLDQAEPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O/c22-10-18(11-23)21(12-24)17-6-8-20(9-7-17)28-15-19-14-27(26-25-19)13-16-4-2-1-3-5-16/h1-9,14,18,21H,13,15H2.
What are the key properties of 2-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]ethane-1,1,2-tricarbonitrile?
2-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]ethane-1,1,2-tricarbonitrile has a molecular weight of 368.40 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]ethane-1,1,2-tricarbonitrile is sourced from PubChem (CID 135398345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).