5-methyl-N-(2H-triazol-4-ylmethyl)-1,3-benzoxazol-2-amine

C11H11N5O — CID 95788176

IUPAC5-methyl-N-(2H-triazol-4-ylmethyl)-1,3-benzoxazol-2-amine
SMILESCc1ccc2oc(NCc3cn[nH]n3)nc2c1
InChIInChI=1S/C11H11N5O/c1-7-2-3-10-9(4-7)14-11(17-10)12-5-8-6-13-16-15-8/h2-4,6H,5H2,1H3,(H,12,14)(H,13,15,16)
InChIKeyWLEIRKQVQNZABQ-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.87
Rot. Bonds3

About 5-methyl-N-(2H-triazol-4-ylmethyl)-1,3-benzoxazol-2-amine

5-methyl-N-(2H-triazol-4-ylmethyl)-1,3-benzoxazol-2-amine (PubChem CID 95788176) has the molecular formula C11H11N5O and a molecular weight of 229.24 g/mol. Its IUPAC name is 5-methyl-N-(2H-triazol-4-ylmethyl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-methyl-N-(2H-triazol-4-ylmethyl)-1,3-benzoxazol-2-amine
PubChem CID95788176
Molecular FormulaC11H11N5O
Molecular Weight229.24 g/mol
Exact Mass229.10
IUPAC Name5-methyl-N-(2H-triazol-4-ylmethyl)-1,3-benzoxazol-2-amine
SMILESCc1ccc2oc(NCc3cn[nH]n3)nc2c1
InChIInChI=1S/C11H11N5O/c1-7-2-3-10-9(4-7)14-11(17-10)12-5-8-6-13-16-15-8/h2-4,6H,5H2,1H3,(H,12,14)(H,13,15,16)
InChIKeyWLEIRKQVQNZABQ-UHFFFAOYSA-N
XLogP1.87
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(2H-triazol-4-ylmethyl)-1,3-benzoxazol-2-amine?
The IUPAC name of 5-methyl-N-(2H-triazol-4-ylmethyl)-1,3-benzoxazol-2-amine (CID 95788176) is 5-methyl-N-(2H-triazol-4-ylmethyl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for 5-methyl-N-(2H-triazol-4-ylmethyl)-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-methyl-N-(2H-triazol-4-ylmethyl)-1,3-benzoxazol-2-amine is Cc1ccc2oc(NCc3cn[nH]n3)nc2c1.
What is the InChIKey of 5-methyl-N-(2H-triazol-4-ylmethyl)-1,3-benzoxazol-2-amine?
The InChIKey is WLEIRKQVQNZABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O/c1-7-2-3-10-9(4-7)14-11(17-10)12-5-8-6-13-16-15-8/h2-4,6H,5H2,1H3,(H,12,14)(H,13,15,16).
What are the key properties of 5-methyl-N-(2H-triazol-4-ylmethyl)-1,3-benzoxazol-2-amine?
5-methyl-N-(2H-triazol-4-ylmethyl)-1,3-benzoxazol-2-amine has a molecular weight of 229.24 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(2H-triazol-4-ylmethyl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 95788176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).