5-[4-(5-benzyl-1H-1,2,4-triazol-3-yl)phenyl]-2-methyltetrazole

C17H15N7 — CID 50952810

IUPAC5-[4-(5-benzyl-1H-1,2,4-triazol-3-yl)phenyl]-2-methyltetrazole
SMILESCn1nnc(-c2ccc(-c3n[nH]c(Cc4ccccc4)n3)cc2)n1
InChIInChI=1S/C17H15N7/c1-24-22-17(21-23-24)14-9-7-13(8-10-14)16-18-15(19-20-16)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,18,19,20)
InChIKeyFDAVQHPNAYMIBE-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.25
Rot. Bonds4

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

5-[4-(5-benzyl-1H-1,2,4-triazol-3-yl)phenyl]-2-methyltetrazole (PubChem CID 50952810) has the molecular formula C17H15N7 and a molecular weight of 317.36 g/mol. Its IUPAC name is 5-[4-(5-benzyl-1H-1,2,4-triazol-3-yl)phenyl]-2-methyltetrazole.

Molecular Properties

Compound Name5-[4-(5-benzyl-1H-1,2,4-triazol-3-yl)phenyl]-2-methyltetrazole
PubChem CID50952810
Molecular FormulaC17H15N7
Molecular Weight317.36 g/mol
Exact Mass317.14
IUPAC Name5-[4-(5-benzyl-1H-1,2,4-triazol-3-yl)phenyl]-2-methyltetrazole
SMILESCn1nnc(-c2ccc(-c3n[nH]c(Cc4ccccc4)n3)cc2)n1
InChIInChI=1S/C17H15N7/c1-24-22-17(21-23-24)14-9-7-13(8-10-14)16-18-15(19-20-16)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,18,19,20)
InChIKeyFDAVQHPNAYMIBE-UHFFFAOYSA-N
XLogP2.25
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-benzyl-1H-1,2,4-triazol-3-yl)phenyl]-2-methyltetrazole?
The IUPAC name of 5-[4-(5-benzyl-1H-1,2,4-triazol-3-yl)phenyl]-2-methyltetrazole (CID 50952810) is 5-[4-(5-benzyl-1H-1,2,4-triazol-3-yl)phenyl]-2-methyltetrazole.
What is the SMILES notation for 5-[4-(5-benzyl-1H-1,2,4-triazol-3-yl)phenyl]-2-methyltetrazole?
The canonical SMILES for 5-[4-(5-benzyl-1H-1,2,4-triazol-3-yl)phenyl]-2-methyltetrazole is Cn1nnc(-c2ccc(-c3n[nH]c(Cc4ccccc4)n3)cc2)n1.
What is the InChIKey of 5-[4-(5-benzyl-1H-1,2,4-triazol-3-yl)phenyl]-2-methyltetrazole?
The InChIKey is FDAVQHPNAYMIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7/c1-24-22-17(21-23-24)14-9-7-13(8-10-14)16-18-15(19-20-16)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,18,19,20).
What are the key properties of 5-[4-(5-benzyl-1H-1,2,4-triazol-3-yl)phenyl]-2-methyltetrazole?
5-[4-(5-benzyl-1H-1,2,4-triazol-3-yl)phenyl]-2-methyltetrazole has a molecular weight of 317.36 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5-benzyl-1H-1,2,4-triazol-3-yl)phenyl]-2-methyltetrazole is sourced from PubChem (CID 50952810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).