2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile

C21H21N5O3 — CID 44570024

IUPAC2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile
SMILESCc1cc(-c2nc(-c3ccc(OCC4COC(C)(C)O4)c(C#N)c3)n[nH]2)ccn1
InChIInChI=1S/C21H21N5O3/c1-13-8-15(6-7-23-13)20-24-19(25-26-20)14-4-5-18(16(9-14)10-22)27-11-17-12-28-21(2,3)29-17/h4-9,17H,11-12H2,1-3H3,(H,24,25,26)
InChIKeyFCMPZTIURZMRLQ-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.24
Rot. Bonds5

About 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile

2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile (PubChem CID 44570024) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile.

Molecular Properties

Compound Name2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile
PubChem CID44570024
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile
SMILESCc1cc(-c2nc(-c3ccc(OCC4COC(C)(C)O4)c(C#N)c3)n[nH]2)ccn1
InChIInChI=1S/C21H21N5O3/c1-13-8-15(6-7-23-13)20-24-19(25-26-20)14-4-5-18(16(9-14)10-22)27-11-17-12-28-21(2,3)29-17/h4-9,17H,11-12H2,1-3H3,(H,24,25,26)
InChIKeyFCMPZTIURZMRLQ-UHFFFAOYSA-N
XLogP3.24
TPSA105.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile?
The IUPAC name of 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile (CID 44570024) is 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile.
What is the SMILES notation for 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile?
The canonical SMILES for 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile is Cc1cc(-c2nc(-c3ccc(OCC4COC(C)(C)O4)c(C#N)c3)n[nH]2)ccn1.
What is the InChIKey of 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile?
The InChIKey is FCMPZTIURZMRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-13-8-15(6-7-23-13)20-24-19(25-26-20)14-4-5-18(16(9-14)10-22)27-11-17-12-28-21(2,3)29-17/h4-9,17H,11-12H2,1-3H3,(H,24,25,26).
What are the key properties of 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile?
2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile has a molecular weight of 391.43 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-5-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]benzonitrile is sourced from PubChem (CID 44570024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).