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

C11H11N5O — CID 79892960

IUPAC2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-benzoxazol-4-amine
SMILESCc1nc(C)n(-c2nc3c(N)cccc3o2)n1
InChIInChI=1S/C11H11N5O/c1-6-13-7(2)16(15-6)11-14-10-8(12)4-3-5-9(10)17-11/h3-5H,12H2,1-2H3
InChIKeyAALMLUNCGGMSNW-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.61
Rot. Bonds1

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

2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-benzoxazol-4-amine (PubChem CID 79892960) 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-4-amine.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-benzoxazol-4-amine
PubChem CID79892960
Molecular FormulaC11H11N5O
Molecular Weight229.24 g/mol
Exact Mass229.10
IUPAC Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-benzoxazol-4-amine
SMILESCc1nc(C)n(-c2nc3c(N)cccc3o2)n1
InChIInChI=1S/C11H11N5O/c1-6-13-7(2)16(15-6)11-14-10-8(12)4-3-5-9(10)17-11/h3-5H,12H2,1-2H3
InChIKeyAALMLUNCGGMSNW-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-dimethyl-1,2,4-triazol-1-yl)-3-methylaniline
CID 115550785
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-benzoxazol-5-amine
CID 79891210
2-piperidin-1-yl-1,3-benzoxazol-4-amine
CID 79890379
2-[4-(dimethylamino)piperidin-1-yl]-1,3-benzoxazol-4-amine
CID 79890107
2-(4-tert-butylpiperazin-1-yl)-1,3-benzoxazol-4-amine
CID 79893265
2-[[ethyl(methyl)amino]methyl]-1,3-benzoxazol-4-amine
CID 79994766
2-N-methyl-2-N-[(4-methylphenyl)methyl]-1,3-benzoxazole-2,4-diamine
CID 79891140
2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-benzoxazol-4-amine
CID 79999246
2-(2,3,5-trimethylpiperidin-1-yl)-1,3-benzoxazol-4-amine
CID 114592002
2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline
CID 104834874
2-N-methyl-2-N-propan-2-yl-1,3-benzoxazole-2,4-diamine
CID 79890300
4-(4-amino-1,3-benzoxazol-2-yl)-1-methyl-1,4-diazepan-2-one
CID 102888293

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-benzoxazol-4-amine?
The IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-benzoxazol-4-amine (CID 79892960) is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-benzoxazol-4-amine.
What is the SMILES notation for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-benzoxazol-4-amine?
The canonical SMILES for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-benzoxazol-4-amine is Cc1nc(C)n(-c2nc3c(N)cccc3o2)n1.
What is the InChIKey of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-benzoxazol-4-amine?
The InChIKey is AALMLUNCGGMSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O/c1-6-13-7(2)16(15-6)11-14-10-8(12)4-3-5-9(10)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-4-amine?
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-benzoxazol-4-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-4-amine is sourced from PubChem (CID 79892960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).