5-methoxy-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)aniline

C12H16N4O — CID 80502813

IUPAC5-methoxy-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)aniline
SMILESCOc1ccc(-c2n[nH]c(C(C)C)n2)c(N)c1
InChIInChI=1S/C12H16N4O/c1-7(2)11-14-12(16-15-11)9-5-4-8(17-3)6-10(9)13/h4-7H,13H2,1-3H3,(H,14,15,16)
InChIKeyRUYMDTSYFRQYSF-UHFFFAOYSA-N
MW232.29 g/mol
LogP2.19
Rot. Bonds3

About 5-methoxy-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)aniline

5-methoxy-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)aniline (PubChem CID 80502813) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 5-methoxy-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name5-methoxy-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)aniline
PubChem CID80502813
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name5-methoxy-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)aniline
SMILESCOc1ccc(-c2n[nH]c(C(C)C)n2)c(N)c1
InChIInChI=1S/C12H16N4O/c1-7(2)11-14-12(16-15-11)9-5-4-8(17-3)6-10(9)13/h4-7H,13H2,1-3H3,(H,14,15,16)
InChIKeyRUYMDTSYFRQYSF-UHFFFAOYSA-N
XLogP2.19
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2-amino-4-methoxyphenyl)-1H-1,2,4-triazol-3-amine
CID 115412365
3-(5-bromo-2-methoxyphenyl)-5-propan-2-yl-1H-1,2,4-triazole
CID 82490051
1-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 62952057
4-methoxy-2-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
CID 115412368
2-(1,5-dimethyl-1,2,4-triazol-3-yl)-5-methoxyaniline
CID 82472159
2-amino-5-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenol
CID 61336964
(R)-[3-(2-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methoxyphenyl)methanamine
CID 97287501
2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methoxyaniline
CID 115411342
6-(2,4-dimethoxyphenyl)-2-propan-2-ylpyrimidin-4-amine
CID 80952332
3-[3-[(1R)-1-methoxyethyl]phenyl]-5-propan-2-yl-1H-1,2,4-triazole
CID 97434250
5-(methoxymethyl)-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-1,2-oxazole
CID 66155370
3-(6-bromonaphthalen-2-yl)-5-propan-2-yl-1H-1,2,4-triazole
CID 115354133

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 5-methoxy-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)aniline (CID 80502813) is 5-methoxy-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 5-methoxy-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 5-methoxy-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)aniline is COc1ccc(-c2n[nH]c(C(C)C)n2)c(N)c1.
What is the InChIKey of 5-methoxy-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)aniline?
The InChIKey is RUYMDTSYFRQYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-7(2)11-14-12(16-15-11)9-5-4-8(17-3)6-10(9)13/h4-7H,13H2,1-3H3,(H,14,15,16).
What are the key properties of 5-methoxy-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)aniline?
5-methoxy-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)aniline has a molecular weight of 232.29 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 80502813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).