(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile

C20H16N4O2 — CID 60583420

IUPAC(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
SMILESCn1c(/C(C#N)=C\c2ccc3c(c2)OCCO3)nnc1-c1ccccc1
InChIInChI=1S/C20H16N4O2/c1-24-19(15-5-3-2-4-6-15)22-23-20(24)16(13-21)11-14-7-8-17-18(12-14)26-10-9-25-17/h2-8,11-12H,9-10H2,1H3/b16-11-
InChIKeyWMCMMYURIKBMBL-WJDWOHSUSA-N
MW344.37 g/mol
LogP3.32
Rot. Bonds3

About (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile

(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile (PubChem CID 60583420) has the molecular formula C20H16N4O2 and a molecular weight of 344.37 g/mol. Its IUPAC name is (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
PubChem CID60583420
Molecular FormulaC20H16N4O2
Molecular Weight344.37 g/mol
Exact Mass344.13
IUPAC Name(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
SMILESCn1c(/C(C#N)=C\c2ccc3c(c2)OCCO3)nnc1-c1ccccc1
InChIInChI=1S/C20H16N4O2/c1-24-19(15-5-3-2-4-6-15)22-23-20(24)16(13-21)11-14-7-8-17-18(12-14)26-10-9-25-17/h2-8,11-12H,9-10H2,1H3/b16-11-
InChIKeyWMCMMYURIKBMBL-WJDWOHSUSA-N
XLogP3.32
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile (CID 60583420) is (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile is Cn1c(/C(C#N)=C\c2ccc3c(c2)OCCO3)nnc1-c1ccccc1.
What is the InChIKey of (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile?
The InChIKey is WMCMMYURIKBMBL-WJDWOHSUSA-N. The full InChI is InChI=1S/C20H16N4O2/c1-24-19(15-5-3-2-4-6-15)22-23-20(24)16(13-21)11-14-7-8-17-18(12-14)26-10-9-25-17/h2-8,11-12H,9-10H2,1H3/b16-11-.
What are the key properties of (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile?
(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile has a molecular weight of 344.37 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 60583420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).