2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-benzoxazol-5-amine

C11H11N5O — CID 79891210

IUPAC2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-benzoxazol-5-amine
SMILESCc1nc(C)n(-c2nc3cc(N)ccc3o2)n1
InChIInChI=1S/C11H11N5O/c1-6-13-7(2)16(15-6)11-14-9-5-8(12)3-4-10(9)17-11/h3-5H,12H2,1-2H3
InChIKeyFLYKELUZTQQODM-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.61
Rot. Bonds1

About 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-benzoxazol-5-amine

2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-benzoxazol-5-amine (PubChem CID 79891210) has the molecular formula C11H11N5O and a molecular weight of 229.24 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-benzoxazol-5-amine
PubChem CID79891210
Molecular FormulaC11H11N5O
Molecular Weight229.24 g/mol
Exact Mass229.10
IUPAC Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-benzoxazol-5-amine
SMILESCc1nc(C)n(-c2nc3cc(N)ccc3o2)n1
InChIInChI=1S/C11H11N5O/c1-6-13-7(2)16(15-6)11-14-9-5-8(12)3-4-10(9)17-11/h3-5H,12H2,1-2H3
InChIKeyFLYKELUZTQQODM-UHFFFAOYSA-N
XLogP1.61
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-diethylpyrazol-1-yl)-1,3-benzoxazol-5-amine
CID 82692189
2-(5,6-dimethylbenzimidazol-1-yl)-1,3-benzoxazol-5-amine
CID 79881622
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-benzoxazol-4-amine
CID 79892960
2-(azocan-1-yl)-1,3-benzoxazol-5-amine
CID 79884635
4-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline
CID 59974876
2-(4,4-dimethylpiperidin-1-yl)-1,3-benzoxazol-5-amine
CID 79890886
2-(3,4,5-trimethylpyrazol-1-yl)-1,3-benzoxazol-6-amine
CID 79892675
2-(2,2-dimethylpyrrolidin-1-yl)-1,3-benzoxazol-5-amine
CID 79890059
2-[(3-methylpyrazol-1-yl)methyl]-1,3-benzoxazol-5-amine
CID 79973306
2-(2,5-dimethylpiperidin-1-yl)-1,3-benzoxazol-5-amine
CID 79890523
2-(4-chloropyrazol-1-yl)-1,3-benzoxazol-5-amine
CID 79890978
2-(4-ethyl-4-methylpiperidin-1-yl)-1,3-benzoxazol-5-amine
CID 79890815

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-benzoxazol-5-amine?
The IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-benzoxazol-5-amine (CID 79891210) is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-benzoxazol-5-amine is Cc1nc(C)n(-c2nc3cc(N)ccc3o2)n1.
What is the InChIKey of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-benzoxazol-5-amine?
The InChIKey is FLYKELUZTQQODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O/c1-6-13-7(2)16(15-6)11-14-9-5-8(12)3-4-10(9)17-11/h3-5H,12H2,1-2H3.
What are the key properties of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-benzoxazol-5-amine?
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-benzoxazol-5-amine has a molecular weight of 229.24 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-benzoxazol-5-amine is sourced from PubChem (CID 79891210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).