2-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]propanedinitrile

C20H15N5O — CID 135398305

IUPAC2-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(OCc2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C20H15N5O/c21-11-18(12-22)10-16-6-8-20(9-7-16)26-15-19-14-25(24-23-19)13-17-4-2-1-3-5-17/h1-10,14H,13,15H2
InChIKeyYAFYYVWVOCTHRV-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.34
Rot. Bonds6

About 2-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]propanedinitrile

2-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]propanedinitrile (PubChem CID 135398305) has the molecular formula C20H15N5O and a molecular weight of 341.37 g/mol. Its IUPAC name is 2-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]propanedinitrile
PubChem CID135398305
Molecular FormulaC20H15N5O
Molecular Weight341.37 g/mol
Exact Mass341.13
IUPAC Name2-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(OCc2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C20H15N5O/c21-11-18(12-22)10-16-6-8-20(9-7-16)26-15-19-14-25(24-23-19)13-17-4-2-1-3-5-17/h1-10,14H,13,15H2
InChIKeyYAFYYVWVOCTHRV-UHFFFAOYSA-N
XLogP3.34
TPSA87.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]ethane-1,1,2-tricarbonitrile
CID 135398345
1-[(4-iodophenyl)methyl]-4-(phenoxymethyl)triazole
CID 169095528
(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
(E)-1-[4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one
CID 85468959
1-benzyl-4-[(2-bromophenoxy)methyl]triazole
CID 132505108
3-[[4-[(3-hydroxyphenoxy)methyl]triazol-1-yl]methyl]phenol
CID 166366791
(1-benzyltriazol-4-yl)methyl 3-phenylprop-2-ynoate
CID 135031356
4-[(1-benzyltriazol-4-yl)methoxy]-3-ethoxybenzaldehyde
CID 83525282
(1-benzyltriazol-4-yl)methyl (E)-3-phenylprop-2-enoate
CID 102443145
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-benzyltriazol-4-yl)methyl benzoate
CID 16745949

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]propanedinitrile (CID 135398305) is 2-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]propanedinitrile is N#CC(C#N)=Cc1ccc(OCc2cn(Cc3ccccc3)nn2)cc1.
What is the InChIKey of 2-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]propanedinitrile?
The InChIKey is YAFYYVWVOCTHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O/c21-11-18(12-22)10-16-6-8-20(9-7-16)26-15-19-14-25(24-23-19)13-17-4-2-1-3-5-17/h1-10,14H,13,15H2.
What are the key properties of 2-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]propanedinitrile?
2-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]propanedinitrile has a molecular weight of 341.37 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 135398305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).