2-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]-5-(4-fluorophenyl)tetrazole

C17H14FN7 — CID 50964547

IUPAC2-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]-5-(4-fluorophenyl)tetrazole
SMILESFc1ccc(-c2nnn(Cc3nc(Cc4ccccc4)n[nH]3)n2)cc1
InChIInChI=1S/C17H14FN7/c18-14-8-6-13(7-9-14)17-22-24-25(23-17)11-16-19-15(20-21-16)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,20,21)
InChIKeyRLEFQPMDJYFOSL-UHFFFAOYSA-N
MW335.35 g/mol
LogP2.24
Rot. Bonds5

About 2-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]-5-(4-fluorophenyl)tetrazole

2-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]-5-(4-fluorophenyl)tetrazole (PubChem CID 50964547) has the molecular formula C17H14FN7 and a molecular weight of 335.35 g/mol. Its IUPAC name is 2-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]-5-(4-fluorophenyl)tetrazole.

Molecular Properties

Compound Name2-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]-5-(4-fluorophenyl)tetrazole
PubChem CID50964547
Molecular FormulaC17H14FN7
Molecular Weight335.35 g/mol
Exact Mass335.13
IUPAC Name2-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]-5-(4-fluorophenyl)tetrazole
SMILESFc1ccc(-c2nnn(Cc3nc(Cc4ccccc4)n[nH]3)n2)cc1
InChIInChI=1S/C17H14FN7/c18-14-8-6-13(7-9-14)17-22-24-25(23-17)11-16-19-15(20-21-16)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,20,21)
InChIKeyRLEFQPMDJYFOSL-UHFFFAOYSA-N
XLogP2.24
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]-5-(4-fluorophenyl)tetrazole?
The IUPAC name of 2-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]-5-(4-fluorophenyl)tetrazole (CID 50964547) is 2-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]-5-(4-fluorophenyl)tetrazole.
What is the SMILES notation for 2-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]-5-(4-fluorophenyl)tetrazole?
The canonical SMILES for 2-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]-5-(4-fluorophenyl)tetrazole is Fc1ccc(-c2nnn(Cc3nc(Cc4ccccc4)n[nH]3)n2)cc1.
What is the InChIKey of 2-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]-5-(4-fluorophenyl)tetrazole?
The InChIKey is RLEFQPMDJYFOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN7/c18-14-8-6-13(7-9-14)17-22-24-25(23-17)11-16-19-15(20-21-16)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,20,21).
What are the key properties of 2-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]-5-(4-fluorophenyl)tetrazole?
2-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]-5-(4-fluorophenyl)tetrazole has a molecular weight of 335.35 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]-5-(4-fluorophenyl)tetrazole is sourced from PubChem (CID 50964547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).