5-(2-amino-4-methoxyphenyl)-1H-1,2,4-triazol-3-amine

C9H11N5O — CID 115412365

IUPAC5-(2-amino-4-methoxyphenyl)-1H-1,2,4-triazol-3-amine
SMILESCOc1ccc(-c2nc(N)n[nH]2)c(N)c1
InChIInChI=1S/C9H11N5O/c1-15-5-2-3-6(7(10)4-5)8-12-9(11)14-13-8/h2-4H,10H2,1H3,(H3,11,12,13,14)
InChIKeyDTGLQYGARQFLQI-UHFFFAOYSA-N
MW205.22 g/mol
LogP0.64
Rot. Bonds2

About 5-(2-amino-4-methoxyphenyl)-1H-1,2,4-triazol-3-amine

5-(2-amino-4-methoxyphenyl)-1H-1,2,4-triazol-3-amine (PubChem CID 115412365) has the molecular formula C9H11N5O and a molecular weight of 205.22 g/mol. Its IUPAC name is 5-(2-amino-4-methoxyphenyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(2-amino-4-methoxyphenyl)-1H-1,2,4-triazol-3-amine
PubChem CID115412365
Molecular FormulaC9H11N5O
Molecular Weight205.22 g/mol
Exact Mass205.10
IUPAC Name5-(2-amino-4-methoxyphenyl)-1H-1,2,4-triazol-3-amine
SMILESCOc1ccc(-c2nc(N)n[nH]2)c(N)c1
InChIInChI=1S/C9H11N5O/c1-15-5-2-3-6(7(10)4-5)8-12-9(11)14-13-8/h2-4H,10H2,1H3,(H3,11,12,13,14)
InChIKeyDTGLQYGARQFLQI-UHFFFAOYSA-N
XLogP0.64
TPSA102.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

5-methoxy-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)aniline
CID 80502813
5-(4-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-3-amine
CID 169499779
5-(2-amino-5-methylphenyl)-1H-1,2,4-triazol-3-amine
CID 61319772
5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-amine
CID 104783357
5-(6-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-amine
CID 163306861
5-[2-(3-methoxyphenyl)propan-2-yl]-1H-1,2,4-triazol-3-amine
CID 115038882
5-methoxy-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]aniline
CID 46886471
2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methoxyaniline
CID 143932131
2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methoxyaniline
CID 115411342
2-(1,5-dimethyl-1,2,4-triazol-3-yl)-5-methoxyaniline
CID 82472159
5-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazol-3-amine
CID 81283303
5-(2-bromo-4-chlorophenyl)-1H-1,2,4-triazol-3-amine
CID 107987260

Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-4-methoxyphenyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(2-amino-4-methoxyphenyl)-1H-1,2,4-triazol-3-amine (CID 115412365) is 5-(2-amino-4-methoxyphenyl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(2-amino-4-methoxyphenyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(2-amino-4-methoxyphenyl)-1H-1,2,4-triazol-3-amine is COc1ccc(-c2nc(N)n[nH]2)c(N)c1.
What is the InChIKey of 5-(2-amino-4-methoxyphenyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is DTGLQYGARQFLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O/c1-15-5-2-3-6(7(10)4-5)8-12-9(11)14-13-8/h2-4H,10H2,1H3,(H3,11,12,13,14).
What are the key properties of 5-(2-amino-4-methoxyphenyl)-1H-1,2,4-triazol-3-amine?
5-(2-amino-4-methoxyphenyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 205.22 g/mol, XLogP of 0.64, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-4-methoxyphenyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 115412365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).