1-(1,2-dihydrobenzo[e][1]benzofuran-2-ylmethyl)-4-phenyltriazole

C21H17N3O — CID 44818765

IUPAC1-(1,2-dihydrobenzo[e][1]benzofuran-2-ylmethyl)-4-phenyltriazole
SMILESc1ccc(-c2cn(CC3Cc4c(ccc5ccccc45)O3)nn2)cc1
InChIInChI=1S/C21H17N3O/c1-2-7-16(8-3-1)20-14-24(23-22-20)13-17-12-19-18-9-5-4-6-15(18)10-11-21(19)25-17/h1-11,14,17H,12-13H2
InChIKeySTVLEDPDAPNINO-UHFFFAOYSA-N
MW327.39 g/mol
LogP4.10
Rot. Bonds3

About 1-(1,2-dihydrobenzo[e][1]benzofuran-2-ylmethyl)-4-phenyltriazole

1-(1,2-dihydrobenzo[e][1]benzofuran-2-ylmethyl)-4-phenyltriazole (PubChem CID 44818765) has the molecular formula C21H17N3O and a molecular weight of 327.39 g/mol. Its IUPAC name is 1-(1,2-dihydrobenzo[e][1]benzofuran-2-ylmethyl)-4-phenyltriazole.

Molecular Properties

Compound Name1-(1,2-dihydrobenzo[e][1]benzofuran-2-ylmethyl)-4-phenyltriazole
PubChem CID44818765
Molecular FormulaC21H17N3O
Molecular Weight327.39 g/mol
Exact Mass327.14
IUPAC Name1-(1,2-dihydrobenzo[e][1]benzofuran-2-ylmethyl)-4-phenyltriazole
SMILESc1ccc(-c2cn(CC3Cc4c(ccc5ccccc45)O3)nn2)cc1
InChIInChI=1S/C21H17N3O/c1-2-7-16(8-3-1)20-14-24(23-22-20)13-17-12-19-18-9-5-4-6-15(18)10-11-21(19)25-17/h1-11,14,17H,12-13H2
InChIKeySTVLEDPDAPNINO-UHFFFAOYSA-N
XLogP4.10
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2-dihydrobenzo[e][1]benzofuran-2-ylmethyl)-4-phenyltriazole?
The IUPAC name of 1-(1,2-dihydrobenzo[e][1]benzofuran-2-ylmethyl)-4-phenyltriazole (CID 44818765) is 1-(1,2-dihydrobenzo[e][1]benzofuran-2-ylmethyl)-4-phenyltriazole.
What is the SMILES notation for 1-(1,2-dihydrobenzo[e][1]benzofuran-2-ylmethyl)-4-phenyltriazole?
The canonical SMILES for 1-(1,2-dihydrobenzo[e][1]benzofuran-2-ylmethyl)-4-phenyltriazole is c1ccc(-c2cn(CC3Cc4c(ccc5ccccc45)O3)nn2)cc1.
What is the InChIKey of 1-(1,2-dihydrobenzo[e][1]benzofuran-2-ylmethyl)-4-phenyltriazole?
The InChIKey is STVLEDPDAPNINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O/c1-2-7-16(8-3-1)20-14-24(23-22-20)13-17-12-19-18-9-5-4-6-15(18)10-11-21(19)25-17/h1-11,14,17H,12-13H2.
What are the key properties of 1-(1,2-dihydrobenzo[e][1]benzofuran-2-ylmethyl)-4-phenyltriazole?
1-(1,2-dihydrobenzo[e][1]benzofuran-2-ylmethyl)-4-phenyltriazole has a molecular weight of 327.39 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dihydrobenzo[e][1]benzofuran-2-ylmethyl)-4-phenyltriazole is sourced from PubChem (CID 44818765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).