2-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5-phenyltetrazole

C18H17N7 — CID 50964748

IUPAC2-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5-phenyltetrazole
SMILESc1ccc(Cc2nc(CCn3nnc(-c4ccccc4)n3)n[nH]2)cc1
InChIInChI=1S/C18H17N7/c1-3-7-14(8-4-1)13-17-19-16(20-21-17)11-12-25-23-18(22-24-25)15-9-5-2-6-10-15/h1-10H,11-13H2,(H,19,20,21)
InChIKeyXDKUVYBFECZDBI-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.29
Rot. Bonds6

About 2-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5-phenyltetrazole

2-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5-phenyltetrazole (PubChem CID 50964748) has the molecular formula C18H17N7 and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5-phenyltetrazole.

Molecular Properties

Compound Name2-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5-phenyltetrazole
PubChem CID50964748
Molecular FormulaC18H17N7
Molecular Weight331.38 g/mol
Exact Mass331.15
IUPAC Name2-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5-phenyltetrazole
SMILESc1ccc(Cc2nc(CCn3nnc(-c4ccccc4)n3)n[nH]2)cc1
InChIInChI=1S/C18H17N7/c1-3-7-14(8-4-1)13-17-19-16(20-21-17)11-12-25-23-18(22-24-25)15-9-5-2-6-10-15/h1-10H,11-13H2,(H,19,20,21)
InChIKeyXDKUVYBFECZDBI-UHFFFAOYSA-N
XLogP2.29
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5-phenyltetrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5-phenyltetrazole?
The IUPAC name of 2-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5-phenyltetrazole (CID 50964748) is 2-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5-phenyltetrazole.
What is the SMILES notation for 2-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5-phenyltetrazole?
The canonical SMILES for 2-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5-phenyltetrazole is c1ccc(Cc2nc(CCn3nnc(-c4ccccc4)n3)n[nH]2)cc1.
What is the InChIKey of 2-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5-phenyltetrazole?
The InChIKey is XDKUVYBFECZDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7/c1-3-7-14(8-4-1)13-17-19-16(20-21-17)11-12-25-23-18(22-24-25)15-9-5-2-6-10-15/h1-10H,11-13H2,(H,19,20,21).
What are the key properties of 2-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5-phenyltetrazole?
2-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5-phenyltetrazole has a molecular weight of 331.38 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5-phenyltetrazole is sourced from PubChem (CID 50964748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).