5-[2-[4-[(3-methylnaphthalen-1-yl)oxymethyl]phenyl]phenyl]-2H-tetrazole

C25H20N4O — CID 10000596

IUPAC5-[2-[4-[(3-methylnaphthalen-1-yl)oxymethyl]phenyl]phenyl]-2H-tetrazole
SMILESCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2ccccc2c1
InChIInChI=1S/C25H20N4O/c1-17-14-20-6-2-3-8-22(20)24(15-17)30-16-18-10-12-19(13-11-18)21-7-4-5-9-23(21)25-26-28-29-27-25/h2-15H,16H2,1H3,(H,26,27,28,29)
InChIKeyINSWKSDYMCULTE-UHFFFAOYSA-N
MW392.46 g/mol
LogP5.57
Rot. Bonds5

About 5-[2-[4-[(3-methylnaphthalen-1-yl)oxymethyl]phenyl]phenyl]-2H-tetrazole

5-[2-[4-[(3-methylnaphthalen-1-yl)oxymethyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 10000596) has the molecular formula C25H20N4O and a molecular weight of 392.46 g/mol. Its IUPAC name is 5-[2-[4-[(3-methylnaphthalen-1-yl)oxymethyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[4-[(3-methylnaphthalen-1-yl)oxymethyl]phenyl]phenyl]-2H-tetrazole
PubChem CID10000596
Molecular FormulaC25H20N4O
Molecular Weight392.46 g/mol
Exact Mass392.16
IUPAC Name5-[2-[4-[(3-methylnaphthalen-1-yl)oxymethyl]phenyl]phenyl]-2H-tetrazole
SMILESCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2ccccc2c1
InChIInChI=1S/C25H20N4O/c1-17-14-20-6-2-3-8-22(20)24(15-17)30-16-18-10-12-19(13-11-18)21-7-4-5-9-23(21)25-26-28-29-27-25/h2-15H,16H2,1H3,(H,26,27,28,29)
InChIKeyINSWKSDYMCULTE-UHFFFAOYSA-N
XLogP5.57
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.46
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(3-methylnaphthalen-1-yl)oxymethyl]phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[4-[(3-methylnaphthalen-1-yl)oxymethyl]phenyl]phenyl]-2H-tetrazole (CID 10000596) is 5-[2-[4-[(3-methylnaphthalen-1-yl)oxymethyl]phenyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-[4-[(3-methylnaphthalen-1-yl)oxymethyl]phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[4-[(3-methylnaphthalen-1-yl)oxymethyl]phenyl]phenyl]-2H-tetrazole is Cc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2ccccc2c1.
What is the InChIKey of 5-[2-[4-[(3-methylnaphthalen-1-yl)oxymethyl]phenyl]phenyl]-2H-tetrazole?
The InChIKey is INSWKSDYMCULTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O/c1-17-14-20-6-2-3-8-22(20)24(15-17)30-16-18-10-12-19(13-11-18)21-7-4-5-9-23(21)25-26-28-29-27-25/h2-15H,16H2,1H3,(H,26,27,28,29).
What are the key properties of 5-[2-[4-[(3-methylnaphthalen-1-yl)oxymethyl]phenyl]phenyl]-2H-tetrazole?
5-[2-[4-[(3-methylnaphthalen-1-yl)oxymethyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 392.46 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(3-methylnaphthalen-1-yl)oxymethyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 10000596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).