5-benzyl-3-[3-(pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazole

C19H17N5 — CID 50952489

IUPAC5-benzyl-3-[3-(pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazole
SMILESc1ccc(Cc2nc(-c3cccc(Cn4cccn4)c3)n[nH]2)cc1
InChIInChI=1S/C19H17N5/c1-2-6-15(7-3-1)13-18-21-19(23-22-18)17-9-4-8-16(12-17)14-24-11-5-10-20-24/h1-12H,13-14H2,(H,21,22,23)
InChIKeyDFJNTMDMXMVXJS-UHFFFAOYSA-N
MW315.38 g/mol
LogP3.31
Rot. Bonds5

About 5-benzyl-3-[3-(pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazole

5-benzyl-3-[3-(pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazole (PubChem CID 50952489) has the molecular formula C19H17N5 and a molecular weight of 315.38 g/mol. Its IUPAC name is 5-benzyl-3-[3-(pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-benzyl-3-[3-(pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazole
PubChem CID50952489
Molecular FormulaC19H17N5
Molecular Weight315.38 g/mol
Exact Mass315.15
IUPAC Name5-benzyl-3-[3-(pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazole
SMILESc1ccc(Cc2nc(-c3cccc(Cn4cccn4)c3)n[nH]2)cc1
InChIInChI=1S/C19H17N5/c1-2-6-15(7-3-1)13-18-21-19(23-22-18)17-9-4-8-16(12-17)14-24-11-5-10-20-24/h1-12H,13-14H2,(H,21,22,23)
InChIKeyDFJNTMDMXMVXJS-UHFFFAOYSA-N
XLogP3.31
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-[3-(pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazole?
The IUPAC name of 5-benzyl-3-[3-(pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazole (CID 50952489) is 5-benzyl-3-[3-(pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-benzyl-3-[3-(pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-benzyl-3-[3-(pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazole is c1ccc(Cc2nc(-c3cccc(Cn4cccn4)c3)n[nH]2)cc1.
What is the InChIKey of 5-benzyl-3-[3-(pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazole?
The InChIKey is DFJNTMDMXMVXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5/c1-2-6-15(7-3-1)13-18-21-19(23-22-18)17-9-4-8-16(12-17)14-24-11-5-10-20-24/h1-12H,13-14H2,(H,21,22,23).
What are the key properties of 5-benzyl-3-[3-(pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazole?
5-benzyl-3-[3-(pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazole has a molecular weight of 315.38 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-[3-(pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 50952489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).