5-benzyl-1H-1,2,4-triazole

C9H9N3 — CID 594447

IUPAC5-benzyl-1H-1,2,4-triazole
SMILESc1ccc(Cc2ncn[nH]2)cc1
InChIInChI=1S/C9H9N3/c1-2-4-8(5-3-1)6-9-10-7-11-12-9/h1-5,7H,6H2,(H,10,11,12)
InChIKeyVZEAUAKJULSHNO-UHFFFAOYSA-N
MW159.19 g/mol
LogP1.40
Rot. Bonds2

About 5-benzyl-1H-1,2,4-triazole

5-benzyl-1H-1,2,4-triazole (PubChem CID 594447) has the molecular formula C9H9N3 and a molecular weight of 159.19 g/mol. Its IUPAC name is 5-benzyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-benzyl-1H-1,2,4-triazole
PubChem CID594447
Molecular FormulaC9H9N3
Molecular Weight159.19 g/mol
Exact Mass159.08
IUPAC Name5-benzyl-1H-1,2,4-triazole
SMILESc1ccc(Cc2ncn[nH]2)cc1
InChIInChI=1S/C9H9N3/c1-2-4-8(5-3-1)6-9-10-7-11-12-9/h1-5,7H,6H2,(H,10,11,12)
InChIKeyVZEAUAKJULSHNO-UHFFFAOYSA-N
XLogP1.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1H-1,2,4-triazole?
The IUPAC name of 5-benzyl-1H-1,2,4-triazole (CID 594447) is 5-benzyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-benzyl-1H-1,2,4-triazole?
The canonical SMILES for 5-benzyl-1H-1,2,4-triazole is c1ccc(Cc2ncn[nH]2)cc1.
What is the InChIKey of 5-benzyl-1H-1,2,4-triazole?
The InChIKey is VZEAUAKJULSHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3/c1-2-4-8(5-3-1)6-9-10-7-11-12-9/h1-5,7H,6H2,(H,10,11,12).
What are the key properties of 5-benzyl-1H-1,2,4-triazole?
5-benzyl-1H-1,2,4-triazole has a molecular weight of 159.19 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1H-1,2,4-triazole is sourced from PubChem (CID 594447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).