[4-[2-benzyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]methanamine

C20H22N4O — CID 74234496

IUPAC[4-[2-benzyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]methanamine
SMILESNCc1ccc(-c2nc(C3CCOC3)nn2Cc2ccccc2)cc1
InChIInChI=1S/C20H22N4O/c21-12-15-6-8-17(9-7-15)20-22-19(18-10-11-25-14-18)23-24(20)13-16-4-2-1-3-5-16/h1-9,18H,10-14,21H2
InChIKeyHSAMZIONZYIKBL-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.96
Rot. Bonds5

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

[4-[2-benzyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]methanamine (PubChem CID 74234496) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is [4-[2-benzyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[2-benzyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]methanamine
PubChem CID74234496
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name[4-[2-benzyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]methanamine
SMILESNCc1ccc(-c2nc(C3CCOC3)nn2Cc2ccccc2)cc1
InChIInChI=1S/C20H22N4O/c21-12-15-6-8-17(9-7-15)20-22-19(18-10-11-25-14-18)23-24(20)13-16-4-2-1-3-5-16/h1-9,18H,10-14,21H2
InChIKeyHSAMZIONZYIKBL-UHFFFAOYSA-N
XLogP2.96
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[2-benzyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]methanamine?
The IUPAC name of [4-[2-benzyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]methanamine (CID 74234496) is [4-[2-benzyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]methanamine.
What is the SMILES notation for [4-[2-benzyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]methanamine?
The canonical SMILES for [4-[2-benzyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]methanamine is NCc1ccc(-c2nc(C3CCOC3)nn2Cc2ccccc2)cc1.
What is the InChIKey of [4-[2-benzyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]methanamine?
The InChIKey is HSAMZIONZYIKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c21-12-15-6-8-17(9-7-15)20-22-19(18-10-11-25-14-18)23-24(20)13-16-4-2-1-3-5-16/h1-9,18H,10-14,21H2.
What are the key properties of [4-[2-benzyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]methanamine?
[4-[2-benzyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]methanamine has a molecular weight of 334.42 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-benzyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]methanamine is sourced from PubChem (CID 74234496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).