2-[(4-benzyltriazol-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-carbonitrile

C19H16N4O — CID 44818953

IUPAC2-[(4-benzyltriazol-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-carbonitrile
SMILESN#Cc1ccc2c(c1)CC(Cn1cc(Cc3ccccc3)nn1)O2
InChIInChI=1S/C19H16N4O/c20-11-15-6-7-19-16(8-15)10-18(24-19)13-23-12-17(21-22-23)9-14-4-2-1-3-5-14/h1-8,12,18H,9-10,13H2
InChIKeyPPPBVBWRDALBIG-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.74
Rot. Bonds4

About 2-[(4-benzyltriazol-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-carbonitrile

2-[(4-benzyltriazol-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-carbonitrile (PubChem CID 44818953) has the molecular formula C19H16N4O and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-[(4-benzyltriazol-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name2-[(4-benzyltriazol-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-carbonitrile
PubChem CID44818953
Molecular FormulaC19H16N4O
Molecular Weight316.36 g/mol
Exact Mass316.13
IUPAC Name2-[(4-benzyltriazol-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-carbonitrile
SMILESN#Cc1ccc2c(c1)CC(Cn1cc(Cc3ccccc3)nn1)O2
InChIInChI=1S/C19H16N4O/c20-11-15-6-7-19-16(8-15)10-18(24-19)13-23-12-17(21-22-23)9-14-4-2-1-3-5-14/h1-8,12,18H,9-10,13H2
InChIKeyPPPBVBWRDALBIG-UHFFFAOYSA-N
XLogP2.74
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyltriazol-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-carbonitrile?
The IUPAC name of 2-[(4-benzyltriazol-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-carbonitrile (CID 44818953) is 2-[(4-benzyltriazol-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-carbonitrile.
What is the SMILES notation for 2-[(4-benzyltriazol-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-carbonitrile?
The canonical SMILES for 2-[(4-benzyltriazol-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-carbonitrile is N#Cc1ccc2c(c1)CC(Cn1cc(Cc3ccccc3)nn1)O2.
What is the InChIKey of 2-[(4-benzyltriazol-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-carbonitrile?
The InChIKey is PPPBVBWRDALBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O/c20-11-15-6-7-19-16(8-15)10-18(24-19)13-23-12-17(21-22-23)9-14-4-2-1-3-5-14/h1-8,12,18H,9-10,13H2.
What are the key properties of 2-[(4-benzyltriazol-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-carbonitrile?
2-[(4-benzyltriazol-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-carbonitrile has a molecular weight of 316.36 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyltriazol-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-carbonitrile is sourced from PubChem (CID 44818953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).