5-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-2-phenylmethoxybenzonitrile

C24H18N6O — CID 16749021

IUPAC5-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-2-phenylmethoxybenzonitrile
SMILESN#Cc1ccc(N(Cc2ccc(OCc3ccccc3)c(C#N)c2)n2cnnc2)cc1
InChIInChI=1S/C24H18N6O/c25-13-19-6-9-23(10-7-19)30(29-17-27-28-18-29)15-21-8-11-24(22(12-21)14-26)31-16-20-4-2-1-3-5-20/h1-12,17-18H,15-16H2
InChIKeyADNMUMACTXKVQL-UHFFFAOYSA-N
MW406.45 g/mol
LogP4.07
Rot. Bonds7

About 5-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-2-phenylmethoxybenzonitrile

5-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-2-phenylmethoxybenzonitrile (PubChem CID 16749021) has the molecular formula C24H18N6O and a molecular weight of 406.45 g/mol. Its IUPAC name is 5-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-2-phenylmethoxybenzonitrile.

Molecular Properties

Compound Name5-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-2-phenylmethoxybenzonitrile
PubChem CID16749021
Molecular FormulaC24H18N6O
Molecular Weight406.45 g/mol
Exact Mass406.15
IUPAC Name5-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-2-phenylmethoxybenzonitrile
SMILESN#Cc1ccc(N(Cc2ccc(OCc3ccccc3)c(C#N)c2)n2cnnc2)cc1
InChIInChI=1S/C24H18N6O/c25-13-19-6-9-23(10-7-19)30(29-17-27-28-18-29)15-21-8-11-24(22(12-21)14-26)31-16-20-4-2-1-3-5-20/h1-12,17-18H,15-16H2
InChIKeyADNMUMACTXKVQL-UHFFFAOYSA-N
XLogP4.07
TPSA90.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(3-methoxy-4-phenylmethoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile
CID 16749443
4-[(3-bromophenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile
CID 10689441
methyl 2-[4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl]propanoate
CID 167439585
4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl-(1,2,4-triazol-4-yl)amino]benzonitrile
CID 67504312
2-phenylmethoxy-5-pyridin-4-ylbenzonitrile
CID 69398181
4-phenylmethoxynaphthalene-1-carbonitrile
CID 23318695
3-phenylmethoxynaphthalene-2-carbonitrile
CID 86260131
[2-chloro-4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-6-methoxyphenyl] sulfamate
CID 16749441
4-chloro-2-[(4-cyanophenyl)methoxy]benzonitrile
CID 80708494
4-(aminomethyl)-2-phenylmethoxybenzonitrile
CID 22476142
3-ethyl-4-phenylmethoxybenzonitrile
CID 56984010
2-phenylmethoxybenzonitrile;propane
CID 142369146

Frequently Asked Questions

What is the IUPAC name of 5-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-2-phenylmethoxybenzonitrile?
The IUPAC name of 5-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-2-phenylmethoxybenzonitrile (CID 16749021) is 5-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-2-phenylmethoxybenzonitrile.
What is the SMILES notation for 5-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-2-phenylmethoxybenzonitrile?
The canonical SMILES for 5-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-2-phenylmethoxybenzonitrile is N#Cc1ccc(N(Cc2ccc(OCc3ccccc3)c(C#N)c2)n2cnnc2)cc1.
What is the InChIKey of 5-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-2-phenylmethoxybenzonitrile?
The InChIKey is ADNMUMACTXKVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N6O/c25-13-19-6-9-23(10-7-19)30(29-17-27-28-18-29)15-21-8-11-24(22(12-21)14-26)31-16-20-4-2-1-3-5-20/h1-12,17-18H,15-16H2.
What are the key properties of 5-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-2-phenylmethoxybenzonitrile?
5-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-2-phenylmethoxybenzonitrile has a molecular weight of 406.45 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-2-phenylmethoxybenzonitrile is sourced from PubChem (CID 16749021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).